5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide

C35H44ClN7O3 — CID 178026193

IUPAC5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide
SMILESCc1ccc(C2CCN(Cc3ccc(N4CCCCC4)cc3)CC2)cc1CN(C=O)C1CCC(=O)NC1=O.Nc1ncc(Cl)cn1
InChIInChI=1S/C31H40N4O3.C4H4ClN3/c1-23-5-8-26(19-27(23)21-35(22-36)29-11-12-30(37)32-31(29)38)25-13-17-33(18-14-25)20-24-6-9-28(10-7-24)34-15-3-2-4-16-34;5-3-1-7-4(6)8-2-3/h5-10,19,22,25,29H,2-4,11-18,20-21H2,1H3,(H,32,37,38);1-2H,(H2,6,7,8)
InChIKeySWOVZQXPFAZARL-UHFFFAOYSA-N
MW646.24 g/mol
LogP4.84
Rot. Bonds8

About 5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide

5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide (PubChem CID 178026193) has the molecular formula C35H44ClN7O3 and a molecular weight of 646.24 g/mol. Its IUPAC name is 5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide.

Molecular Properties

Compound Name5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide
PubChem CID178026193
Molecular FormulaC35H44ClN7O3
Molecular Weight646.24 g/mol
Exact Mass645.32
IUPAC Name5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide
SMILESCc1ccc(C2CCN(Cc3ccc(N4CCCCC4)cc3)CC2)cc1CN(C=O)C1CCC(=O)NC1=O.Nc1ncc(Cl)cn1
InChIInChI=1S/C31H40N4O3.C4H4ClN3/c1-23-5-8-26(19-27(23)21-35(22-36)29-11-12-30(37)32-31(29)38)25-13-17-33(18-14-25)20-24-6-9-28(10-7-24)34-15-3-2-4-16-34;5-3-1-7-4(6)8-2-3/h5-10,19,22,25,29H,2-4,11-18,20-21H2,1H3,(H,32,37,38);1-2H,(H2,6,7,8)
InChIKeySWOVZQXPFAZARL-UHFFFAOYSA-N
XLogP4.84
TPSA124.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.24
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[1-[[3-[6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexoxy]phenyl]methyl]piperidin-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide;ethane
CID 166484398
N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[4-[[1-[[3-(methylaminomethyl)phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]formamide
CID 177202270
N-[(5-bromo-2-methylphenyl)methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 134579839
N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-6-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]methyl]formamide
CID 130312138
N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]oxyphenyl]methyl]formamide
CID 174283747
N-[[5-[5-(2,4-dichlorophenyl)-1-methylimidazol-4-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 174284212
N-(2,6-dioxopiperidin-3-yl)-N-[[5-[4-[[1-[4-[2-hydroxy-6-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methylphenyl]methyl]formamide
CID 170450399
N-(2,6-dioxopiperidin-3-yl)-N-[(2-methylphenyl)methyl]formamide;ethane
CID 154670610
N-(2,6-dioxopiperidin-3-yl)-N-[(2-methyl-5-nitrophenyl)methyl]formamide
CID 166695051
N-[[5-[4-[2-[3-[(1R)-1-aminoethyl]phenoxy]acetyl]piperazin-1-yl]-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 167192386
N-[[4-[4-[4-[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenoxy]butyl]piperazin-1-yl]-5-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 170065356
N-(2,6-dioxopiperidin-3-yl)-N-[(3-methyl-6-piperazin-1-yl-2-pyridinyl)methyl]formamide
CID 168992484

Frequently Asked Questions

What is the IUPAC name of 5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide?
The IUPAC name of 5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide (CID 178026193) is 5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide.
What is the SMILES notation for 5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide?
The canonical SMILES for 5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide is Cc1ccc(C2CCN(Cc3ccc(N4CCCCC4)cc3)CC2)cc1CN(C=O)C1CCC(=O)NC1=O.Nc1ncc(Cl)cn1.
What is the InChIKey of 5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide?
The InChIKey is SWOVZQXPFAZARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3.C4H4ClN3/c1-23-5-8-26(19-27(23)21-35(22-36)29-11-12-30(37)32-31(29)38)25-13-17-33(18-14-25)20-24-6-9-28(10-7-24)34-15-3-2-4-16-34;5-3-1-7-4(6)8-2-3/h5-10,19,22,25,29H,2-4,11-18,20-21H2,1H3,(H,32,37,38);1-2H,(H2,6,7,8).
What are the key properties of 5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide?
5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide has a molecular weight of 646.24 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropyrimidin-2-amine;N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]phenyl]methyl]formamide is sourced from PubChem (CID 178026193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).