azepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone

C23H27N5O — CID 46992558

IUPACazepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone
SMILESCNc1ncc(-c2cc(C(=O)N3CCCCCC3)c3c(C)cc(C)cc3n2)cn1
InChIInChI=1S/C23H27N5O/c1-15-10-16(2)21-18(22(29)28-8-6-4-5-7-9-28)12-19(27-20(21)11-15)17-13-25-23(24-3)26-14-17/h10-14H,4-9H2,1-3H3,(H,24,25,26)
InChIKeyGNNSEQZXMCMCQP-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.37
Rot. Bonds3

About azepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone

azepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone (PubChem CID 46992558) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is azepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone
PubChem CID46992558
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Nameazepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone
SMILESCNc1ncc(-c2cc(C(=O)N3CCCCCC3)c3c(C)cc(C)cc3n2)cn1
InChIInChI=1S/C23H27N5O/c1-15-10-16(2)21-18(22(29)28-8-6-4-5-7-9-28)12-19(27-20(21)11-15)17-13-25-23(24-3)26-14-17/h10-14H,4-9H2,1-3H3,(H,24,25,26)
InChIKeyGNNSEQZXMCMCQP-UHFFFAOYSA-N
XLogP4.37
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone (CID 46992558) is azepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone is CNc1ncc(-c2cc(C(=O)N3CCCCCC3)c3c(C)cc(C)cc3n2)cn1.
What is the InChIKey of azepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone?
The InChIKey is GNNSEQZXMCMCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-15-10-16(2)21-18(22(29)28-8-6-4-5-7-9-28)12-19(27-20(21)11-15)17-13-25-23(24-3)26-14-17/h10-14H,4-9H2,1-3H3,(H,24,25,26).
What are the key properties of azepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone?
azepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone has a molecular weight of 389.50 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5,7-dimethyl-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl]methanone is sourced from PubChem (CID 46992558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).