4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide

C29H31ClN6O — CID 71028865

IUPAC4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide
SMILESCCCc1cc(-c2ccc(C(=O)NC)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(CC)ccn2)n1
InChIInChI=1S/C29H31ClN6O/c1-5-7-22-16-23(20-8-10-21(11-9-20)28(37)31-4)18(3)14-25(22)34-29-33-17-24(30)27(36-29)35-26-15-19(6-2)12-13-32-26/h8-17H,5-7H2,1-4H3,(H,31,37)(H2,32,33,34,35,36)
InChIKeyCBYUICSRZNOEQU-UHFFFAOYSA-N
MW515.06 g/mol
LogP6.86
Rot. Bonds9

About 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide

4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide (PubChem CID 71028865) has the molecular formula C29H31ClN6O and a molecular weight of 515.06 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide
PubChem CID71028865
Molecular FormulaC29H31ClN6O
Molecular Weight515.06 g/mol
Exact Mass514.22
IUPAC Name4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide
SMILESCCCc1cc(-c2ccc(C(=O)NC)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(CC)ccn2)n1
InChIInChI=1S/C29H31ClN6O/c1-5-7-22-16-23(20-8-10-21(11-9-20)28(37)31-4)18(3)14-25(22)34-29-33-17-24(30)27(36-29)35-26-15-19(6-2)12-13-32-26/h8-17H,5-7H2,1-4H3,(H,31,37)(H2,32,33,34,35,36)
InChIKeyCBYUICSRZNOEQU-UHFFFAOYSA-N
XLogP6.86
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.06
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide (CID 71028865) is 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide is CCCc1cc(-c2ccc(C(=O)NC)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(CC)ccn2)n1.
What is the InChIKey of 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide?
The InChIKey is CBYUICSRZNOEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O/c1-5-7-22-16-23(20-8-10-21(11-9-20)28(37)31-4)18(3)14-25(22)34-29-33-17-24(30)27(36-29)35-26-15-19(6-2)12-13-32-26/h8-17H,5-7H2,1-4H3,(H,31,37)(H2,32,33,34,35,36).
What are the key properties of 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide has a molecular weight of 515.06 g/mol, XLogP of 6.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-[(4-ethyl-2-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propylphenyl]-N-methylbenzamide is sourced from PubChem (CID 71028865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).