1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone

C17H22N6O — CID 56902492

IUPAC1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCN(c2ncnc3c2CCNCC3)CC1
InChIInChI=1S/C17H22N6O/c24-17(15-2-1-5-19-15)23-10-8-22(9-11-23)16-13-3-6-18-7-4-14(13)20-12-21-16/h1-2,5,12,18-19H,3-4,6-11H2
InChIKeyRCSBIKYYQKKYBH-UHFFFAOYSA-N
MW326.40 g/mol
LogP0.46
Rot. Bonds2

About 1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone

1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone (PubChem CID 56902492) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone
PubChem CID56902492
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCN(c2ncnc3c2CCNCC3)CC1
InChIInChI=1S/C17H22N6O/c24-17(15-2-1-5-19-15)23-10-8-22(9-11-23)16-13-3-6-18-7-4-14(13)20-12-21-16/h1-2,5,12,18-19H,3-4,6-11H2
InChIKeyRCSBIKYYQKKYBH-UHFFFAOYSA-N
XLogP0.46
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone (CID 56902492) is 1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone is O=C(c1ccc[nH]1)N1CCN(c2ncnc3c2CCNCC3)CC1.
What is the InChIKey of 1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone?
The InChIKey is RCSBIKYYQKKYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c24-17(15-2-1-5-19-15)23-10-8-22(9-11-23)16-13-3-6-18-7-4-14(13)20-12-21-16/h1-2,5,12,18-19H,3-4,6-11H2.
What are the key properties of 1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone?
1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone has a molecular weight of 326.40 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-yl-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56902492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).