5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide

C27H31ClN6O2 — CID 144547957

IUPAC5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide
SMILESC=C(c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(C(=O)NC)nc2)c1OCC)C1CC1
InChIInChI=1S/C27H31ClN6O2/c1-6-36-24-19(16(4)34-26-23(14(2)17-7-8-17)25(29)32-13-33-26)11-20(28)15(3)22(24)18-9-10-21(31-12-18)27(35)30-5/h9-13,16-17H,2,6-8H2,1,3-5H3,(H,30,35)(H3,29,32,33,34)
InChIKeyHCMXVFIYXSIIIZ-UHFFFAOYSA-N
MW507.04 g/mol
LogP5.44
Rot. Bonds9

About 5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide

5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide (PubChem CID 144547957) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide
PubChem CID144547957
Molecular FormulaC27H31ClN6O2
Molecular Weight507.04 g/mol
Exact Mass506.22
IUPAC Name5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide
SMILESC=C(c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(C(=O)NC)nc2)c1OCC)C1CC1
InChIInChI=1S/C27H31ClN6O2/c1-6-36-24-19(16(4)34-26-23(14(2)17-7-8-17)25(29)32-13-33-26)11-20(28)15(3)22(24)18-9-10-21(31-12-18)27(35)30-5/h9-13,16-17H,2,6-8H2,1,3-5H3,(H,30,35)(H3,29,32,33,34)
InChIKeyHCMXVFIYXSIIIZ-UHFFFAOYSA-N
XLogP5.44
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.04
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide (CID 144547957) is 5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide is C=C(c1c(N)ncnc1NC(C)c1cc(Cl)c(C)c(-c2ccc(C(=O)NC)nc2)c1OCC)C1CC1.
What is the InChIKey of 5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide?
The InChIKey is HCMXVFIYXSIIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-6-36-24-19(16(4)34-26-23(14(2)17-7-8-17)25(29)32-13-33-26)11-20(28)15(3)22(24)18-9-10-21(31-12-18)27(35)30-5/h9-13,16-17H,2,6-8H2,1,3-5H3,(H,30,35)(H3,29,32,33,34).
What are the key properties of 5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide?
5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide has a molecular weight of 507.04 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[[6-amino-5-(1-cyclopropylethenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 144547957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).