N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide

C28H36N6O3 — CID 163532698

IUPACN-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCOc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(CN)c3)n2)c1
InChIInChI=1S/C28H36N6O3/c1-20(2)27(35)30-10-4-14-37-24-6-3-5-21(18-24)25-9-11-31-28(33-25)32-23-7-8-26(22(17-23)19-29)34-12-15-36-16-13-34/h3,5-9,11,17-18,20H,4,10,12-16,19,29H2,1-2H3,(H,30,35)(H,31,32,33)
InChIKeyDUISPWBWIRGWOC-UHFFFAOYSA-N
MW504.64 g/mol
LogP3.72
Rot. Bonds11

About N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide

N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide (PubChem CID 163532698) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide
PubChem CID163532698
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC NameN-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCOc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(CN)c3)n2)c1
InChIInChI=1S/C28H36N6O3/c1-20(2)27(35)30-10-4-14-37-24-6-3-5-21(18-24)25-9-11-31-28(33-25)32-23-7-8-26(22(17-23)19-29)34-12-15-36-16-13-34/h3,5-9,11,17-18,20H,4,10,12-16,19,29H2,1-2H3,(H,30,35)(H,31,32,33)
InChIKeyDUISPWBWIRGWOC-UHFFFAOYSA-N
XLogP3.72
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[5-[[4-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]carbamate
CID 58102630
1-[[5-[[4-[4-(2-aminoethoxy)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylic acid
CID 58102648
4-[2-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxymethyl]-4-morpholin-4-ylanilino]pyrimidin-4-yl]benzoic acid
CID 166871649
tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate
CID 71276742
(2R)-2-[2-[5-[[4-(3-cyanophenyl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]ethyl]pyrrolidine-1-carboxylic acid
CID 123329798
propan-2-yl 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoate
CID 87602514
N-(aminomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864466
(2R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide
CID 69022530
2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate
CID 70252709
1-[[5-[[4-[4-(6-aminohexan-3-yl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]pyrrolidine-2-carbaldehyde
CID 143861801
O-(fluoromethyl) 5-[[4-[4-(cyanomethylcarbamoyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzenecarbothioate
CID 91124452

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide?
The IUPAC name of N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide (CID 163532698) is N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide is CC(C)C(=O)NCCCOc1cccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(CN)c3)n2)c1.
What is the InChIKey of N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide?
The InChIKey is DUISPWBWIRGWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-20(2)27(35)30-10-4-14-37-24-6-3-5-21(18-24)25-9-11-31-28(33-25)32-23-7-8-26(22(17-23)19-29)34-12-15-36-16-13-34/h3,5-9,11,17-18,20H,4,10,12-16,19,29H2,1-2H3,(H,30,35)(H,31,32,33).
What are the key properties of N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide?
N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide has a molecular weight of 504.64 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[3-(aminomethyl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]phenoxy]propyl]-2-methylpropanamide is sourced from PubChem (CID 163532698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).