8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

C24H23ClN6O2 — CID 118982900

IUPAC8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(OC)c(Cl)c4)ncn3)cccc12
InChIInChI=1S/C24H23ClN6O2/c1-14(16-5-4-6-17-18(23(32)26-2)7-8-27-22(16)17)11-28-21-10-20(30-13-31-21)15-9-19(25)24(33-3)29-12-15/h4-10,12-14H,11H2,1-3H3,(H,26,32)(H,28,30,31)/t14-/m1/s1
InChIKeyVGEGENZAUFJOEK-CQSZACIVSA-N
MW462.94 g/mol
LogP4.32
Rot. Bonds7

About 8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 118982900) has the molecular formula C24H23ClN6O2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID118982900
Molecular FormulaC24H23ClN6O2
Molecular Weight462.94 g/mol
Exact Mass462.16
IUPAC Name8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(OC)c(Cl)c4)ncn3)cccc12
InChIInChI=1S/C24H23ClN6O2/c1-14(16-5-4-6-17-18(23(32)26-2)7-8-27-22(16)17)11-28-21-10-20(30-13-31-21)15-9-19(25)24(33-3)29-12-15/h4-10,12-14H,11H2,1-3H3,(H,26,32)(H,28,30,31)/t14-/m1/s1
InChIKeyVGEGENZAUFJOEK-CQSZACIVSA-N
XLogP4.32
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 118982900) is 8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(OC)c(Cl)c4)ncn3)cccc12.
What is the InChIKey of 8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is VGEGENZAUFJOEK-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23ClN6O2/c1-14(16-5-4-6-17-18(23(32)26-2)7-8-27-22(16)17)11-28-21-10-20(30-13-31-21)15-9-19(25)24(33-3)29-12-15/h4-10,12-14H,11H2,1-3H3,(H,26,32)(H,28,30,31)/t14-/m1/s1.
What are the key properties of 8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 462.94 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 118982900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).