1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide

C20H32N6O — CID 50971255

IUPAC1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCc1nc2c(c(N3CCC(C(N)=O)(N4CCCCC4)CC3)n1)CCNCC2
InChIInChI=1S/C20H32N6O/c1-15-23-17-6-10-22-9-5-16(17)18(24-15)25-13-7-20(8-14-25,19(21)27)26-11-3-2-4-12-26/h22H,2-14H2,1H3,(H2,21,27)
InChIKeyPYGQQALUHHZAJD-UHFFFAOYSA-N
MW372.52 g/mol
LogP0.78
Rot. Bonds3

About 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide

1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 50971255) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID50971255
Molecular FormulaC20H32N6O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCc1nc2c(c(N3CCC(C(N)=O)(N4CCCCC4)CC3)n1)CCNCC2
InChIInChI=1S/C20H32N6O/c1-15-23-17-6-10-22-9-5-16(17)18(24-15)25-13-7-20(8-14-25,19(21)27)26-11-3-2-4-12-26/h22H,2-14H2,1H3,(H2,21,27)
InChIKeyPYGQQALUHHZAJD-UHFFFAOYSA-N
XLogP0.78
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
CID 73347434
N,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
CID 73350529
4-[2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]morpholine;hydrochloride
CID 73353508
N-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
CID 73355000
1-{[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
CID 46988620
2-(Dimethylamino)-8-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 56713348
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56886469
[4-(Cyclopropylamino)-2-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 56900447
1-{[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-3-piperidinyl]methyl}-2-pyrrolidinone dihydrochloride
CID 56911504
1-{[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
CID 56913427
N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
CID 73347433
2-[4-(4,8-dimethyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl)piperidin-1-yl]-N,N-diethylacetamide
CID 92621709

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide (CID 50971255) is 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide is Cc1nc2c(c(N3CCC(C(N)=O)(N4CCCCC4)CC3)n1)CCNCC2.
What is the InChIKey of 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is PYGQQALUHHZAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O/c1-15-23-17-6-10-22-9-5-16(17)18(24-15)25-13-7-20(8-14-25,19(21)27)26-11-3-2-4-12-26/h22H,2-14H2,1H3,(H2,21,27).
What are the key properties of 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide?
1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 372.52 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 50971255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).