N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide

C25H25N5O — CID 95047030

IUPACN,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide
SMILESCc1cccnc1C[C@H](C)N(C)C(=O)c1cc(-c2cncnc2)nc2c(C)cccc12
InChIInChI=1S/C25H25N5O/c1-16-8-6-10-28-22(16)11-18(3)30(4)25(31)21-12-23(19-13-26-15-27-14-19)29-24-17(2)7-5-9-20(21)24/h5-10,12-15,18H,11H2,1-4H3/t18-/m0/s1
InChIKeyIHQJFEPFZXUHFB-SFHVURJKSA-N
MW411.51 g/mol
LogP4.41
Rot. Bonds5

About N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide

N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide (PubChem CID 95047030) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide
PubChem CID95047030
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC NameN,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide
SMILESCc1cccnc1C[C@H](C)N(C)C(=O)c1cc(-c2cncnc2)nc2c(C)cccc12
InChIInChI=1S/C25H25N5O/c1-16-8-6-10-28-22(16)11-18(3)30(4)25(31)21-12-23(19-13-26-15-27-14-19)29-24-17(2)7-5-9-20(21)24/h5-10,12-15,18H,11H2,1-4H3/t18-/m0/s1
InChIKeyIHQJFEPFZXUHFB-SFHVURJKSA-N
XLogP4.41
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide?
The IUPAC name of N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide (CID 95047030) is N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide.
What is the SMILES notation for N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide?
The canonical SMILES for N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide is Cc1cccnc1C[C@H](C)N(C)C(=O)c1cc(-c2cncnc2)nc2c(C)cccc12.
What is the InChIKey of N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide?
The InChIKey is IHQJFEPFZXUHFB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25N5O/c1-16-8-6-10-28-22(16)11-18(3)30(4)25(31)21-12-23(19-13-26-15-27-14-19)29-24-17(2)7-5-9-20(21)24/h5-10,12-15,18H,11H2,1-4H3/t18-/m0/s1.
What are the key properties of N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide?
N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,8-dimethyl-N-[(2S)-1-(3-methyl-2-pyridinyl)propan-2-yl]-2-pyrimidin-5-ylquinoline-4-carboxamide is sourced from PubChem (CID 95047030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).