[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone

C27H38N6O — CID 66903151

IUPAC[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC(N3CCC(Nc4nccc(N5CCCCCC5)n4)C3)C2)cc1
InChIInChI=1S/C27H38N6O/c1-21-8-10-22(11-9-21)26(34)33-17-6-7-24(20-33)32-18-13-23(19-32)29-27-28-14-12-25(30-27)31-15-4-2-3-5-16-31/h8-12,14,23-24H,2-7,13,15-20H2,1H3,(H,28,29,30)
InChIKeyQEHPRGSDPFFZGW-UHFFFAOYSA-N
MW462.64 g/mol
LogP3.96
Rot. Bonds5

About [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone

[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 66903151) has the molecular formula C27H38N6O and a molecular weight of 462.64 g/mol. Its IUPAC name is [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
PubChem CID66903151
Molecular FormulaC27H38N6O
Molecular Weight462.64 g/mol
Exact Mass462.31
IUPAC Name[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCC(N3CCC(Nc4nccc(N5CCCCCC5)n4)C3)C2)cc1
InChIInChI=1S/C27H38N6O/c1-21-8-10-22(11-9-21)26(34)33-17-6-7-24(20-33)32-18-13-23(19-32)29-27-28-14-12-25(30-27)31-15-4-2-3-5-16-31/h8-12,14,23-24H,2-7,13,15-20H2,1H3,(H,28,29,30)
InChIKeyQEHPRGSDPFFZGW-UHFFFAOYSA-N
XLogP3.96
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone (CID 66903151) is [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCCC(N3CCC(Nc4nccc(N5CCCCCC5)n4)C3)C2)cc1.
What is the InChIKey of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is QEHPRGSDPFFZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O/c1-21-8-10-22(11-9-21)26(34)33-17-6-7-24(20-33)32-18-13-23(19-32)29-27-28-14-12-25(30-27)31-15-4-2-3-5-16-31/h8-12,14,23-24H,2-7,13,15-20H2,1H3,(H,28,29,30).
What are the key properties of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone?
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 462.64 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 66903151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).