1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one

C24H38N6O2 — CID 92625056

IUPAC1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESCNc1nc(C2CCN(C(=O)CCN3CCC[C@H](C)C3)CC2)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C24H38N6O2/c1-17-5-4-10-28(15-17)11-9-22(32)29-12-6-19(7-13-29)23-26-21-16-30(18(2)31)14-8-20(21)24(25-3)27-23/h17,19H,4-16H2,1-3H3,(H,25,26,27)/t17-/m0/s1
InChIKeySZXSYZJMAZOXJP-KRWDZBQOSA-N
MW442.61 g/mol
LogP2.25
Rot. Bonds5

About 1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one

1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 92625056) has the molecular formula C24H38N6O2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one
PubChem CID92625056
Molecular FormulaC24H38N6O2
Molecular Weight442.61 g/mol
Exact Mass442.31
IUPAC Name1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESCNc1nc(C2CCN(C(=O)CCN3CCC[C@H](C)C3)CC2)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C24H38N6O2/c1-17-5-4-10-28(15-17)11-9-22(32)29-12-6-19(7-13-29)23-26-21-16-30(18(2)31)14-8-20(21)24(25-3)27-23/h17,19H,4-16H2,1-3H3,(H,25,26,27)/t17-/m0/s1
InChIKeySZXSYZJMAZOXJP-KRWDZBQOSA-N
XLogP2.25
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one (CID 92625056) is 1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one is CNc1nc(C2CCN(C(=O)CCN3CCC[C@H](C)C3)CC2)nc2c1CCN(C(C)=O)C2.
What is the InChIKey of 1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is SZXSYZJMAZOXJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H38N6O2/c1-17-5-4-10-28(15-17)11-9-22(32)29-12-6-19(7-13-29)23-26-21-16-30(18(2)31)14-8-20(21)24(25-3)27-23/h17,19H,4-16H2,1-3H3,(H,25,26,27)/t17-/m0/s1.
What are the key properties of 1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 442.61 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]-3-[(3S)-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 92625056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).