(2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide

C91H140N20O10 — CID 160851213

IUPAC(2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
SMILESCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(N2CCCN(c3ccc([N+](=O)[O-])cc3)CC2)n1.CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(N2CCN(c3ccc4c(c3)OCO4)CC2)n1.[C-]#[N+]c1ccc(N2CCCN(c3nc(CCCC)cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)n3)CC2)cc1
InChIInChI=1S/C31H47N7O2.C30H47N7O4.C30H46N6O4/c1-6-8-11-26-23-29(35-28(22-24(3)4)30(39)33-16-9-21-40-7-2)36-31(34-26)38-18-10-17-37(19-20-38)27-14-12-25(32-5)13-15-27;1-5-7-10-24-22-28(33-27(21-23(3)4)29(38)31-15-8-20-41-6-2)34-30(32-24)36-17-9-16-35(18-19-36)25-11-13-26(14-12-25)37(39)40;1-5-7-9-23-19-28(33-25(18-22(3)4)29(37)31-12-8-17-38-6-2)34-30(32-23)36-15-13-35(14-16-36)24-10-11-26-27(20-24)40-21-39-26/h12-15,23-24,28H,6-11,16-22H2,1-4H3,(H,33,39)(H,34,35,36);11-14,22-23,27H,5-10,15-21H2,1-4H3,(H,31,38)(H,32,33,34);10-11,19-20,22,25H,5-9,12-18,21H2,1-4H3,(H,31,37)(H,32,33,34)/t28-;27-;25-/m000/s1
InChIKeySJHBEZYDBOXXRT-IMPDQWSRSA-N
MW1674.25 g/mol
LogP14.51
Rot. Bonds46

About (2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide

(2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide (PubChem CID 160851213) has the molecular formula C91H140N20O10 and a molecular weight of 1674.25 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
PubChem CID160851213
Molecular FormulaC91H140N20O10
Molecular Weight1674.25 g/mol
Exact Mass1673.11
IUPAC Name(2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
SMILESCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(N2CCCN(c3ccc([N+](=O)[O-])cc3)CC2)n1.CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(N2CCN(c3ccc4c(c3)OCO4)CC2)n1.[C-]#[N+]c1ccc(N2CCCN(c3nc(CCCC)cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)n3)CC2)cc1
InChIInChI=1S/C31H47N7O2.C30H47N7O4.C30H46N6O4/c1-6-8-11-26-23-29(35-28(22-24(3)4)30(39)33-16-9-21-40-7-2)36-31(34-26)38-18-10-17-37(19-20-38)27-14-12-25(32-5)13-15-27;1-5-7-10-24-22-28(33-27(21-23(3)4)29(38)31-15-8-20-41-6-2)34-30(32-24)36-17-9-16-35(18-19-36)25-11-13-26(14-12-25)37(39)40;1-5-7-9-23-19-28(33-25(18-22(3)4)29(37)31-12-8-17-38-6-2)34-30(32-23)36-15-13-35(14-16-36)24-10-11-26-27(20-24)40-21-39-26/h12-15,23-24,28H,6-11,16-22H2,1-4H3,(H,33,39)(H,34,35,36);11-14,22-23,27H,5-10,15-21H2,1-4H3,(H,31,38)(H,32,33,34);10-11,19-20,22,25H,5-9,12-18,21H2,1-4H3,(H,31,37)(H,32,33,34)/t28-;27-;25-/m000/s1
InChIKeySJHBEZYDBOXXRT-IMPDQWSRSA-N
XLogP14.51
TPSA313.82 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds46
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001674.25
LogP ≤ 514.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide with MolForge

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Related Compounds

2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-4-methylpentanoic acid
CID 22170027
(2S)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-propylpropanamide
CID 40741789
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 41388418
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(4-nitrophenyl)piperazine
CID 3210169
N-(3-cyclohexyloxypropyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 41356313
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 5164665
1-butoxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 21228537
3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide
CID 157262453
N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 113103928
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
CID 102217344
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524
N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 4593674

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide (CID 160851213) is (2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide is CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(N2CCCN(c3ccc([N+](=O)[O-])cc3)CC2)n1.CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(N2CCN(c3ccc4c(c3)OCO4)CC2)n1.[C-]#[N+]c1ccc(N2CCCN(c3nc(CCCC)cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)n3)CC2)cc1.
What is the InChIKey of (2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The InChIKey is SJHBEZYDBOXXRT-IMPDQWSRSA-N. The full InChI is InChI=1S/C31H47N7O2.C30H47N7O4.C30H46N6O4/c1-6-8-11-26-23-29(35-28(22-24(3)4)30(39)33-16-9-21-40-7-2)36-31(34-26)38-18-10-17-37(19-20-38)27-14-12-25(32-5)13-15-27;1-5-7-10-24-22-28(33-27(21-23(3)4)29(38)31-15-8-20-41-6-2)34-30(32-24)36-17-9-16-35(18-19-36)25-11-13-26(14-12-25)37(39)40;1-5-7-9-23-19-28(33-25(18-22(3)4)29(37)31-12-8-17-38-6-2)34-30(32-23)36-15-13-35(14-16-36)24-10-11-26-27(20-24)40-21-39-26/h12-15,23-24,28H,6-11,16-22H2,1-4H3,(H,33,39)(H,34,35,36);11-14,22-23,27H,5-10,15-21H2,1-4H3,(H,31,38)(H,32,33,34);10-11,19-20,22,25H,5-9,12-18,21H2,1-4H3,(H,31,37)(H,32,33,34)/t28-;27-;25-/m000/s1.
What are the key properties of (2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
(2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide has a molecular weight of 1674.25 g/mol, XLogP of 14.51, 46 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-6-butylpyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-isocyanophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide;(2S)-2-[[6-butyl-2-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide is sourced from PubChem (CID 160851213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).