1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone

C33H44N12O — CID 176670973

IUPAC1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cc(C2CCC(c3ccc4c(N)nc(NC5CCN(C)CC5)nc4n3)C2)nc2nc(NC3CCN(C)CC3)nc(N)c12
InChIInChI=1S/C33H44N12O/c1-18(46)24-17-26(39-31-27(24)29(35)41-33(43-31)37-22-10-14-45(3)15-11-22)20-5-4-19(16-20)25-7-6-23-28(34)40-32(42-30(23)38-25)36-21-8-12-44(2)13-9-21/h6-7,17,19-22H,4-5,8-16H2,1-3H3,(H3,34,36,38,40,42)(H3,35,37,39,41,43)
InChIKeyFMOSDXBINXJWKO-UHFFFAOYSA-N
MW624.80 g/mol
LogP3.79
Rot. Bonds7

About 1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone

1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone (PubChem CID 176670973) has the molecular formula C33H44N12O and a molecular weight of 624.80 g/mol. Its IUPAC name is 1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone
PubChem CID176670973
Molecular FormulaC33H44N12O
Molecular Weight624.80 g/mol
Exact Mass624.38
IUPAC Name1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cc(C2CCC(c3ccc4c(N)nc(NC5CCN(C)CC5)nc4n3)C2)nc2nc(NC3CCN(C)CC3)nc(N)c12
InChIInChI=1S/C33H44N12O/c1-18(46)24-17-26(39-31-27(24)29(35)41-33(43-31)37-22-10-14-45(3)15-11-22)20-5-4-19(16-20)25-7-6-23-28(34)40-32(42-30(23)38-25)36-21-8-12-44(2)13-9-21/h6-7,17,19-22H,4-5,8-16H2,1-3H3,(H3,34,36,38,40,42)(H3,35,37,39,41,43)
InChIKeyFMOSDXBINXJWKO-UHFFFAOYSA-N
XLogP3.79
TPSA176.99 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.80
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid
CID 176671150
2-N-(1-methylpiperidin-4-yl)-7-pyridazin-4-ylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671055
2-N-(1-methylpiperidin-4-yl)-7-pyrimidin-5-ylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671518
2-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]benzoic acid;3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylbenzamide
CID 176671331
7-(2-methoxyphenyl)-2-N-(1-methylpiperidin-4-yl)pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670682
4-methyl-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 62709432
6-cyclohexyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 66741584
[4-[[4-[(4-amino-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]methyl]phenyl]methanol
CID 176671009
3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 54887632
4-[(1-methylpiperidin-4-yl)amino]pyridine-2-carboxamide
CID 43517657
5,7-dimethyl-2-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670757
5,7-dimethyl-2-N-[1-[(3-methylsulfinylphenyl)methyl]piperidin-4-yl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 176670811

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone (CID 176670973) is 1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone is CC(=O)c1cc(C2CCC(c3ccc4c(N)nc(NC5CCN(C)CC5)nc4n3)C2)nc2nc(NC3CCN(C)CC3)nc(N)c12.
What is the InChIKey of 1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone?
The InChIKey is FMOSDXBINXJWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N12O/c1-18(46)24-17-26(39-31-27(24)29(35)41-33(43-31)37-22-10-14-45(3)15-11-22)20-5-4-19(16-20)25-7-6-23-28(34)40-32(42-30(23)38-25)36-21-8-12-44(2)13-9-21/h6-7,17,19-22H,4-5,8-16H2,1-3H3,(H3,34,36,38,40,42)(H3,35,37,39,41,43).
What are the key properties of 1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone?
1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone has a molecular weight of 624.80 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-7-[3-[4-amino-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-yl]cyclopentyl]-2-[(1-methylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 176670973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).