N-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine

C21H16ClFN4O — CID 57469892

IUPACN-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1ccc2c(Nc3cc(OCc4ccccc4)c(Cl)cc3F)ncnc2n1
InChIInChI=1S/C21H16ClFN4O/c1-13-7-8-15-20(26-13)24-12-25-21(15)27-18-10-19(16(22)9-17(18)23)28-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,24,25,26,27)
InChIKeyRBEKSLRGAJPIAY-UHFFFAOYSA-N
MW394.84 g/mol
LogP5.45
Rot. Bonds5

About N-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine

N-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 57469892) has the molecular formula C21H16ClFN4O and a molecular weight of 394.84 g/mol. Its IUPAC name is N-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID57469892
Molecular FormulaC21H16ClFN4O
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC NameN-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1ccc2c(Nc3cc(OCc4ccccc4)c(Cl)cc3F)ncnc2n1
InChIInChI=1S/C21H16ClFN4O/c1-13-7-8-15-20(26-13)24-12-25-21(15)27-18-10-19(16(22)9-17(18)23)28-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,24,25,26,27)
InChIKeyRBEKSLRGAJPIAY-UHFFFAOYSA-N
XLogP5.45
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.84
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine (CID 57469892) is N-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine is Cc1ccc2c(Nc3cc(OCc4ccccc4)c(Cl)cc3F)ncnc2n1.
What is the InChIKey of N-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is RBEKSLRGAJPIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O/c1-13-7-8-15-20(26-13)24-12-25-21(15)27-18-10-19(16(22)9-17(18)23)28-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,24,25,26,27).
What are the key properties of N-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine?
N-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 394.84 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-7-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 57469892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).