2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide

C27H27N7O2 — CID 90456198

IUPAC2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1nc(N2CCOCC2)c2[nH]ccc2n1
InChIInChI=1S/C27H27N7O2/c1-17-4-5-19(31-26(35)18-6-8-29-22(14-18)27(2,3)16-28)15-20(17)24-32-21-7-9-30-23(21)25(33-24)34-10-12-36-13-11-34/h4-9,14-15,30H,10-13H2,1-3H3,(H,31,35)
InChIKeyZDROHJHWUJJQRS-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.22
Rot. Bonds5

About 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide (PubChem CID 90456198) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide
PubChem CID90456198
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1nc(N2CCOCC2)c2[nH]ccc2n1
InChIInChI=1S/C27H27N7O2/c1-17-4-5-19(31-26(35)18-6-8-29-22(14-18)27(2,3)16-28)15-20(17)24-32-21-7-9-30-23(21)25(33-24)34-10-12-36-13-11-34/h4-9,14-15,30H,10-13H2,1-3H3,(H,31,35)
InChIKeyZDROHJHWUJJQRS-UHFFFAOYSA-N
XLogP4.22
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide (CID 90456198) is 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1nc(N2CCOCC2)c2[nH]ccc2n1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide?
The InChIKey is ZDROHJHWUJJQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-17-4-5-19(31-26(35)18-6-8-29-22(14-18)27(2,3)16-28)15-20(17)24-32-21-7-9-30-23(21)25(33-24)34-10-12-36-13-11-34/h4-9,14-15,30H,10-13H2,1-3H3,(H,31,35).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90456198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).