N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

C28H25ClFN5O — CID 118211360

IUPACN-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Cn2ccc3c(Nc4cc(-c5cc(Cl)ccc5F)ncc4C(C)C)ncnc32)cc1
InChIInChI=1S/C28H25ClFN5O/c1-17(2)23-14-31-25(22-12-19(29)6-9-24(22)30)13-26(23)34-27-21-10-11-35(28(21)33-16-32-27)15-18-4-7-20(36-3)8-5-18/h4-14,16-17H,15H2,1-3H3,(H,31,32,33,34)
InChIKeyYGLGBLUEVWJWHB-UHFFFAOYSA-N
MW501.99 g/mol
LogP7.21
Rot. Bonds7

About N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118211360) has the molecular formula C28H25ClFN5O and a molecular weight of 501.99 g/mol. Its IUPAC name is N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118211360
Molecular FormulaC28H25ClFN5O
Molecular Weight501.99 g/mol
Exact Mass501.17
IUPAC NameN-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Cn2ccc3c(Nc4cc(-c5cc(Cl)ccc5F)ncc4C(C)C)ncnc32)cc1
InChIInChI=1S/C28H25ClFN5O/c1-17(2)23-14-31-25(22-12-19(29)6-9-24(22)30)13-26(23)34-27-21-10-11-35(28(21)33-16-32-27)15-18-4-7-20(36-3)8-5-18/h4-14,16-17H,15H2,1-3H3,(H,31,32,33,34)
InChIKeyYGLGBLUEVWJWHB-UHFFFAOYSA-N
XLogP7.21
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.99
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 118211360) is N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(Cn2ccc3c(Nc4cc(-c5cc(Cl)ccc5F)ncc4C(C)C)ncnc32)cc1.
What is the InChIKey of N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YGLGBLUEVWJWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O/c1-17(2)23-14-31-25(22-12-19(29)6-9-24(22)30)13-26(23)34-27-21-10-11-35(28(21)33-16-32-27)15-18-4-7-20(36-3)8-5-18/h4-14,16-17H,15H2,1-3H3,(H,31,32,33,34).
What are the key properties of N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 501.99 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-7-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118211360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).