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

C23H21ClN6O2 — CID 123168098

IUPAC8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(CCNc3cc(-c4cnc(OC)c(Cl)c4)ncn3)cccc12
InChIInChI=1S/C23H21ClN6O2/c1-25-22(31)17-7-9-27-21-14(4-3-5-16(17)21)6-8-26-20-11-19(29-13-30-20)15-10-18(24)23(32-2)28-12-15/h3-5,7,9-13H,6,8H2,1-2H3,(H,25,31)(H,26,29,30)
InChIKeyRKDQPBUCWYRMFJ-UHFFFAOYSA-N
MW448.91 g/mol
LogP3.76
Rot. Bonds7

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

8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide (PubChem CID 123168098) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
PubChem CID123168098
Molecular FormulaC23H21ClN6O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(CCNc3cc(-c4cnc(OC)c(Cl)c4)ncn3)cccc12
InChIInChI=1S/C23H21ClN6O2/c1-25-22(31)17-7-9-27-21-14(4-3-5-16(17)21)6-8-26-20-11-19(29-13-30-20)15-10-18(24)23(32-2)28-12-15/h3-5,7,9-13H,6,8H2,1-2H3,(H,25,31)(H,26,29,30)
InChIKeyRKDQPBUCWYRMFJ-UHFFFAOYSA-N
XLogP3.76
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide (CID 123168098) is 8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(CCNc3cc(-c4cnc(OC)c(Cl)c4)ncn3)cccc12.
What is the InChIKey of 8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide?
The InChIKey is RKDQPBUCWYRMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-25-22(31)17-7-9-27-21-14(4-3-5-16(17)21)6-8-26-20-11-19(29-13-30-20)15-10-18(24)23(32-2)28-12-15/h3-5,7,9-13H,6,8H2,1-2H3,(H,25,31)(H,26,29,30).
What are the key properties of 8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide?
8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[6-(5-chloro-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123168098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).