N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

C25H31N7O — CID 70238018

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(N[C@H](C)C3CCCCC3)c(C(=O)NCc3nc4ccccc4[nH]3)cnc21
InChIInChI=1S/C25H31N7O/c1-3-32-24-18(14-28-32)23(29-16(2)17-9-5-4-6-10-17)19(13-26-24)25(33)27-15-22-30-20-11-7-8-12-21(20)31-22/h7-8,11-14,16-17H,3-6,9-10,15H2,1-2H3,(H,26,29)(H,27,33)(H,30,31)/t16-/m1/s1
InChIKeyXDSHSVLTJLKYQG-MRXNPFEDSA-N
MW445.57 g/mol
LogP4.64
Rot. Bonds7

About N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 70238018) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID70238018
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(N[C@H](C)C3CCCCC3)c(C(=O)NCc3nc4ccccc4[nH]3)cnc21
InChIInChI=1S/C25H31N7O/c1-3-32-24-18(14-28-32)23(29-16(2)17-9-5-4-6-10-17)19(13-26-24)25(33)27-15-22-30-20-11-7-8-12-21(20)31-22/h7-8,11-14,16-17H,3-6,9-10,15H2,1-2H3,(H,26,29)(H,27,33)(H,30,31)/t16-/m1/s1
InChIKeyXDSHSVLTJLKYQG-MRXNPFEDSA-N
XLogP4.64
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 70238018) is N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(N[C@H](C)C3CCCCC3)c(C(=O)NCc3nc4ccccc4[nH]3)cnc21.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is XDSHSVLTJLKYQG-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H31N7O/c1-3-32-24-18(14-28-32)23(29-16(2)17-9-5-4-6-10-17)19(13-26-24)25(33)27-15-22-30-20-11-7-8-12-21(20)31-22/h7-8,11-14,16-17H,3-6,9-10,15H2,1-2H3,(H,26,29)(H,27,33)(H,30,31)/t16-/m1/s1.
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 70238018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).