cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

C21H27N5O — CID 124991139

IUPACcyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCc1nc2c(c(Nc3ccccn3)n1)CCN(C(=O)C1CCCCC1)CC2
InChIInChI=1S/C21H27N5O/c1-15-23-18-11-14-26(21(27)16-7-3-2-4-8-16)13-10-17(18)20(24-15)25-19-9-5-6-12-22-19/h5-6,9,12,16H,2-4,7-8,10-11,13-14H2,1H3,(H,22,23,24,25)
InChIKeyPGWOZNTYDAHKRS-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.43
Rot. Bonds3

About cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone

cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (PubChem CID 124991139) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
PubChem CID124991139
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Namecyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
SMILESCc1nc2c(c(Nc3ccccn3)n1)CCN(C(=O)C1CCCCC1)CC2
InChIInChI=1S/C21H27N5O/c1-15-23-18-11-14-26(21(27)16-7-3-2-4-8-16)13-10-17(18)20(24-15)25-19-9-5-6-12-22-19/h5-6,9,12,16H,2-4,7-8,10-11,13-14H2,1H3,(H,22,23,24,25)
InChIKeyPGWOZNTYDAHKRS-UHFFFAOYSA-N
XLogP3.43
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-[2-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 95840651
[4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone
CID 5260777
2-methyl-N-pyridin-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
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CID 133472550
cyclopentyl-[(3R)-3-[4-methyl-6-(pyridin-2-ylamino)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 95820279
cyclohexyl-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 155902293
1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 50979593
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]cyclobutanecarboxamide
CID 122317195
cyclohexyl-[(3R)-3-[5-(pyridin-2-ylamino)-2-pyridinyl]piperidin-1-yl]methanone
CID 95813574
[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 122349768
cyclopropyl-[(3R)-3-(pyridin-2-ylamino)pyrrolidin-1-yl]methanone
CID 175863488
1-[4-[3-(pyridin-2-ylamino)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95821995

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The IUPAC name of cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone (CID 124991139) is cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone.
What is the SMILES notation for cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The canonical SMILES for cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is Cc1nc2c(c(Nc3ccccn3)n1)CCN(C(=O)C1CCCCC1)CC2.
What is the InChIKey of cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
The InChIKey is PGWOZNTYDAHKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-15-23-18-11-14-26(21(27)16-7-3-2-4-8-16)13-10-17(18)20(24-15)25-19-9-5-6-12-22-19/h5-6,9,12,16H,2-4,7-8,10-11,13-14H2,1H3,(H,22,23,24,25).
What are the key properties of cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone?
cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone has a molecular weight of 365.48 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[2-methyl-4-(pyridin-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone is sourced from PubChem (CID 124991139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).