2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide

C27H28N8O2 — CID 90456670

IUPAC2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1nc(N2CCOCC2)c2c(cnn2C)n1
InChIInChI=1S/C27H28N8O2/c1-17-5-6-19(31-26(36)18-7-8-29-22(13-18)27(2,3)16-28)14-20(17)24-32-21-15-30-34(4)23(21)25(33-24)35-9-11-37-12-10-35/h5-8,13-15H,9-12H2,1-4H3,(H,31,36)
InChIKeyPKLRBGAQQDIHST-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.62
Rot. Bonds5

About 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide (PubChem CID 90456670) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide
PubChem CID90456670
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1nc(N2CCOCC2)c2c(cnn2C)n1
InChIInChI=1S/C27H28N8O2/c1-17-5-6-19(31-26(36)18-7-8-29-22(13-18)27(2,3)16-28)14-20(17)24-32-21-15-30-34(4)23(21)25(33-24)35-9-11-37-12-10-35/h5-8,13-15H,9-12H2,1-4H3,(H,31,36)
InChIKeyPKLRBGAQQDIHST-UHFFFAOYSA-N
XLogP3.62
TPSA121.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide (CID 90456670) is 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1nc(N2CCOCC2)c2c(cnn2C)n1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide?
The InChIKey is PKLRBGAQQDIHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-17-5-6-19(31-26(36)18-7-8-29-22(13-18)27(2,3)16-28)14-20(17)24-32-21-15-30-34(4)23(21)25(33-24)35-9-11-37-12-10-35/h5-8,13-15H,9-12H2,1-4H3,(H,31,36).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide has a molecular weight of 496.58 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90456670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).