1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C22H28ClN5O — CID 95836477

IUPAC1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCNc1nc([C@@H]2CCCCN2Cc2ccccc2Cl)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C22H28ClN5O/c1-15(29)27-12-10-17-19(14-27)25-22(26-21(17)24-2)20-9-5-6-11-28(20)13-16-7-3-4-8-18(16)23/h3-4,7-8,20H,5-6,9-14H2,1-2H3,(H,24,25,26)/t20-/m0/s1
InChIKeyZBTPKNSPZIHXPL-FQEVSTJZSA-N
MW413.95 g/mol
LogP3.80
Rot. Bonds4

About 1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 95836477) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID95836477
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCNc1nc([C@@H]2CCCCN2Cc2ccccc2Cl)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C22H28ClN5O/c1-15(29)27-12-10-17-19(14-27)25-22(26-21(17)24-2)20-9-5-6-11-28(20)13-16-7-3-4-8-18(16)23/h3-4,7-8,20H,5-6,9-14H2,1-2H3,(H,24,25,26)/t20-/m0/s1
InChIKeyZBTPKNSPZIHXPL-FQEVSTJZSA-N
XLogP3.80
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 110248761
2-[2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 110265898
1-[4-(methylamino)-2-[(2S)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95836531
1-[2-[1-[[2-(methylamino)-3-pyridinyl]methyl]piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110240512
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 92622929
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 92622931
1-[4-(methylamino)-2-[(2R)-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 92623535
1-[(2S)-2-[4-(methylamino)-7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92622932
1-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92622936
1-[4-(methylamino)-2-[1-(3-pyrrolidin-1-ylbenzoyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 110265953
1-[(2S)-2-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95840022
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 92623055

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 95836477) is 1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CNc1nc([C@@H]2CCCCN2Cc2ccccc2Cl)nc2c1CCN(C(C)=O)C2.
What is the InChIKey of 1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is ZBTPKNSPZIHXPL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28ClN5O/c1-15(29)27-12-10-17-19(14-27)25-22(26-21(17)24-2)20-9-5-6-11-28(20)13-16-7-3-4-8-18(16)23/h3-4,7-8,20H,5-6,9-14H2,1-2H3,(H,24,25,26)/t20-/m0/s1.
What are the key properties of 1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 413.95 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 95836477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).