N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine

C28H31N7O — CID 69231210

IUPACN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2Nc2ncnc3c2c(C)c(C)n3-c2cccc(C)n2)cc1
InChIInChI=1S/C28H31N7O/c1-17-9-8-10-23(31-17)34-19(3)18(2)25-26(29-16-30-27(25)34)32-24-15-22(28(4,5)6)33-35(24)20-11-13-21(36-7)14-12-20/h8-16H,1-7H3,(H,29,30,32)
InChIKeyZLMICZKEZYVGHO-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.98
Rot. Bonds5

About N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 69231210) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID69231210
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC NameN-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2Nc2ncnc3c2c(C)c(C)n3-c2cccc(C)n2)cc1
InChIInChI=1S/C28H31N7O/c1-17-9-8-10-23(31-17)34-19(3)18(2)25-26(29-16-30-27(25)34)32-24-15-22(28(4,5)6)33-35(24)20-11-13-21(36-7)14-12-20/h8-16H,1-7H3,(H,29,30,32)
InChIKeyZLMICZKEZYVGHO-UHFFFAOYSA-N
XLogP5.98
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 69231210) is N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(-n2nc(C(C)(C)C)cc2Nc2ncnc3c2c(C)c(C)n3-c2cccc(C)n2)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZLMICZKEZYVGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-17-9-8-10-23(31-17)34-19(3)18(2)25-26(29-16-30-27(25)34)32-24-15-22(28(4,5)6)33-35(24)20-11-13-21(36-7)14-12-20/h8-16H,1-7H3,(H,29,30,32).
What are the key properties of N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 481.60 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-5,6-dimethyl-7-(6-methyl-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 69231210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).