1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide

C25H26N6O — CID 118240512

IUPAC1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)NCCCC2
InChIInChI=1S/C25H26N6O/c1-16-14-19-18(23(26)32)10-7-12-21(19)31(16)25-29-20-11-5-6-13-27-22(20)24(30-25)28-15-17-8-3-2-4-9-17/h2-4,7-10,12,14,27H,5-6,11,13,15H2,1H3,(H2,26,32)(H,28,29,30)
InChIKeyCVTCCUBVOTYJEZ-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.19
Rot. Bonds5

About 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide

1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide (PubChem CID 118240512) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
PubChem CID118240512
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)NCCCC2
InChIInChI=1S/C25H26N6O/c1-16-14-19-18(23(26)32)10-7-12-21(19)31(16)25-29-20-11-5-6-13-27-22(20)24(30-25)28-15-17-8-3-2-4-9-17/h2-4,7-10,12,14,27H,5-6,11,13,15H2,1H3,(H2,26,32)(H,28,29,30)
InChIKeyCVTCCUBVOTYJEZ-UHFFFAOYSA-N
XLogP4.19
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide (CID 118240512) is 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide is Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)NCCCC2.
What is the InChIKey of 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide?
The InChIKey is CVTCCUBVOTYJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-16-14-19-18(23(26)32)10-7-12-21(19)31(16)25-29-20-11-5-6-13-27-22(20)24(30-25)28-15-17-8-3-2-4-9-17/h2-4,7-10,12,14,27H,5-6,11,13,15H2,1H3,(H2,26,32)(H,28,29,30).
What are the key properties of 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide?
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide is sourced from PubChem (CID 118240512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).