8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide

C24H25N7O3 — CID 170583500

IUPAC8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CCNc3cc(-c4c(O)nc(C)[nH]c4=O)ncn3)cccc12
InChIInChI=1S/C24H25N7O3/c1-13(15-5-4-6-16-17(22(32)25-3)8-10-27-21(15)16)7-9-26-19-11-18(28-12-29-19)20-23(33)30-14(2)31-24(20)34/h4-6,8,10-13H,7,9H2,1-3H3,(H,25,32)(H,26,28,29)(H2,30,31,33,34)/t13-/m1/s1
InChIKeyILSZOCZHACRIFH-CYBMUJFWSA-N
MW459.51 g/mol
LogP2.75
Rot. Bonds7

About 8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide

8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 170583500) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID170583500
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CCNc3cc(-c4c(O)nc(C)[nH]c4=O)ncn3)cccc12
InChIInChI=1S/C24H25N7O3/c1-13(15-5-4-6-16-17(22(32)25-3)8-10-27-21(15)16)7-9-26-19-11-18(28-12-29-19)20-23(33)30-14(2)31-24(20)34/h4-6,8,10-13H,7,9H2,1-3H3,(H,25,32)(H,26,28,29)(H2,30,31,33,34)/t13-/m1/s1
InChIKeyILSZOCZHACRIFH-CYBMUJFWSA-N
XLogP2.75
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-8-[4-[[6-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 135217640
4-[6-[3-[4-(methylcarbamoyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]benzoic acid
CID 135217671
N-methyl-8-[4-[[6-(3,4,5-trifluorophenyl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123449488
8-[4-[[6-(6-amino-5-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
CID 130428804
N-methyl-8-[(2S)-1-[[6-(6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982798
8-[4-[[6-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide
CID 123357830
N-methyl-8-[4-[[6-[6-[2-(2-oxoimidazolidin-1-yl)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 135217317
N-methyl-8-[4-[[6-[2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 130428830
N-methyl-8-[3-methyl-4-[[6-(2-methyl-1H-imidazol-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123450005
N-methyl-8-[4-[[6-[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 130428549
8-[(2S)-1-[[6-(2-methoxy-6-methyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982830
N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 130428762

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide (CID 170583500) is 8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CCNc3cc(-c4c(O)nc(C)[nH]c4=O)ncn3)cccc12.
What is the InChIKey of 8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is ILSZOCZHACRIFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-13(15-5-4-6-16-17(22(32)25-3)8-10-27-21(15)16)7-9-26-19-11-18(28-12-29-19)20-23(33)30-14(2)31-24(20)34/h4-6,8,10-13H,7,9H2,1-3H3,(H,25,32)(H,26,28,29)(H2,30,31,33,34)/t13-/m1/s1.
What are the key properties of 8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide?
8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-4-[[6-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 170583500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).