2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C27H37N7O2 — CID 156577999

IUPAC2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nc(N(C)C)c4ccc(=O)n(C(C)C)c4n3)cc2)CC1
InChIInChI=1S/C27H37N7O2/c1-18(2)34-24(36)12-11-23-25(31(5)6)29-27(30-26(23)34)28-19(3)22-9-7-21(8-10-22)17-32-13-15-33(16-14-32)20(4)35/h7-12,18-19H,13-17H2,1-6H3,(H,28,29,30)/t19-/m0/s1
InChIKeyIFWHEKUBORLTKD-IBGZPJMESA-N
MW491.64 g/mol
LogP3.28
Rot. Bonds7

About 2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 156577999) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID156577999
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nc(N(C)C)c4ccc(=O)n(C(C)C)c4n3)cc2)CC1
InChIInChI=1S/C27H37N7O2/c1-18(2)34-24(36)12-11-23-25(31(5)6)29-27(30-26(23)34)28-19(3)22-9-7-21(8-10-22)17-32-13-15-33(16-14-32)20(4)35/h7-12,18-19H,13-17H2,1-6H3,(H,28,29,30)/t19-/m0/s1
InChIKeyIFWHEKUBORLTKD-IBGZPJMESA-N
XLogP3.28
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 150961435
1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 151572744
2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8904136
N-[1-(4-chlorophenyl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 42914266
4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 139507625
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate
CID 151385279
2-(4-acetylpiperazin-1-yl)-N-[(1R)-1-(4-phenylphenyl)ethyl]acetamide
CID 40813283
N-[(1S)-1-[4-[[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide
CID 15549973
3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139507718
1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540353

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 156577999) is 2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nc(N(C)C)c4ccc(=O)n(C(C)C)c4n3)cc2)CC1.
What is the InChIKey of 2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IFWHEKUBORLTKD-IBGZPJMESA-N. The full InChI is InChI=1S/C27H37N7O2/c1-18(2)34-24(36)12-11-23-25(31(5)6)29-27(30-26(23)34)28-19(3)22-9-7-21(8-10-22)17-32-13-15-33(16-14-32)20(4)35/h7-12,18-19H,13-17H2,1-6H3,(H,28,29,30)/t19-/m0/s1.
What are the key properties of 2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 491.64 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4-(dimethylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156577999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).