N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide

C25H30N8O2 — CID 175146378

IUPACN-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C3CCN(CCO)CC3)c2)nc1-c1ccccc1C(=O)NC(C)C#N
InChIInChI=1S/C25H30N8O2/c1-17-14-27-25(30-19-15-28-33(16-19)20-7-9-32(10-8-20)11-12-34)31-23(17)21-5-3-4-6-22(21)24(35)29-18(2)13-26/h3-6,14-16,18,20,34H,7-12H2,1-2H3,(H,29,35)(H,27,30,31)
InChIKeyBCZGYZCJBPCAFL-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.66
Rot. Bonds8

About N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide

N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (PubChem CID 175146378) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
PubChem CID175146378
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC NameN-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
SMILESCc1cnc(Nc2cnn(C3CCN(CCO)CC3)c2)nc1-c1ccccc1C(=O)NC(C)C#N
InChIInChI=1S/C25H30N8O2/c1-17-14-27-25(30-19-15-28-33(16-19)20-7-9-32(10-8-20)11-12-34)31-23(17)21-5-3-4-6-22(21)24(35)29-18(2)13-26/h3-6,14-16,18,20,34H,7-12H2,1-2H3,(H,29,35)(H,27,30,31)
InChIKeyBCZGYZCJBPCAFL-UHFFFAOYSA-N
XLogP2.66
TPSA131.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The IUPAC name of N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide (CID 175146378) is N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The canonical SMILES for N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is Cc1cnc(Nc2cnn(C3CCN(CCO)CC3)c2)nc1-c1ccccc1C(=O)NC(C)C#N.
What is the InChIKey of N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
The InChIKey is BCZGYZCJBPCAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-17-14-27-25(30-19-15-28-33(16-19)20-7-9-32(10-8-20)11-12-34)31-23(17)21-5-3-4-6-22(21)24(35)29-18(2)13-26/h3-6,14-16,18,20,34H,7-12H2,1-2H3,(H,29,35)(H,27,30,31).
What are the key properties of N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide?
N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide has a molecular weight of 474.57 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-2-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide is sourced from PubChem (CID 175146378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).