1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone

C20H25N5O — CID 95862307

IUPAC1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone
SMILESC[C@H](Nc1ncnc2c1CCN(C(=O)Cc1cccnc1)CC2)C1CC1
InChIInChI=1S/C20H25N5O/c1-14(16-4-5-16)24-20-17-6-9-25(10-7-18(17)22-13-23-20)19(26)11-15-3-2-8-21-12-15/h2-3,8,12-14,16H,4-7,9-11H2,1H3,(H,22,23,24)/t14-/m0/s1
InChIKeyYXLDDZGGJLPYEX-AWEZNQCLSA-N
MW351.45 g/mol
LogP2.25
Rot. Bonds5

About 1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone

1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone (PubChem CID 95862307) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone
PubChem CID95862307
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone
SMILESC[C@H](Nc1ncnc2c1CCN(C(=O)Cc1cccnc1)CC2)C1CC1
InChIInChI=1S/C20H25N5O/c1-14(16-4-5-16)24-20-17-6-9-25(10-7-18(17)22-13-23-20)19(26)11-15-3-2-8-21-12-15/h2-3,8,12-14,16H,4-7,9-11H2,1H3,(H,22,23,24)/t14-/m0/s1
InChIKeyYXLDDZGGJLPYEX-AWEZNQCLSA-N
XLogP2.25
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 112630744
N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 95892113
2-[4-(2-pyridin-3-ylacetyl)piperazin-1-yl]propanoic acid
CID 62691390
1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 56903682
(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one
CID 95896138
1-(4-pyrazol-1-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 110468074
1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192620
1-(4-piperidin-4-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 155504559
2-pyridin-3-yl-1-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 75507878
N-[(1R)-1-pyridin-3-ylethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 94878018
2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 97404876
(3-methylfuran-2-yl)-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 97413499

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone (CID 95862307) is 1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone is C[C@H](Nc1ncnc2c1CCN(C(=O)Cc1cccnc1)CC2)C1CC1.
What is the InChIKey of 1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone?
The InChIKey is YXLDDZGGJLPYEX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N5O/c1-14(16-4-5-16)24-20-17-6-9-25(10-7-18(17)22-13-23-20)19(26)11-15-3-2-8-21-12-15/h2-3,8,12-14,16H,4-7,9-11H2,1H3,(H,22,23,24)/t14-/m0/s1.
What are the key properties of 1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone?
1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone has a molecular weight of 351.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 95862307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).