2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide

C28H32N6O3 — CID 67502140

IUPAC2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCOc1ccc(-c2ccnc3c2c(C(C)C)nn3-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)cn1
InChIInChI=1S/C28H32N6O3/c1-16(2)26-25-21(17-4-11-24(37-3)31-15-17)12-13-30-28(25)34(33-26)19-7-10-22(27(29)36)23(14-19)32-18-5-8-20(35)9-6-18/h4,7,10-16,18,20,32,35H,5-6,8-9H2,1-3H3,(H2,29,36)
InChIKeyKLAYJKPHZLLAOY-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.43
Rot. Bonds7

About 2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide

2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67502140) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
PubChem CID67502140
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCOc1ccc(-c2ccnc3c2c(C(C)C)nn3-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)cn1
InChIInChI=1S/C28H32N6O3/c1-16(2)26-25-21(17-4-11-24(37-3)31-15-17)12-13-30-28(25)34(33-26)19-7-10-22(27(29)36)23(14-19)32-18-5-8-20(35)9-6-18/h4,7,10-16,18,20,32,35H,5-6,8-9H2,1-3H3,(H2,29,36)
InChIKeyKLAYJKPHZLLAOY-UHFFFAOYSA-N
XLogP4.43
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67502140) is 2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is COc1ccc(-c2ccnc3c2c(C(C)C)nn3-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)cn1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is KLAYJKPHZLLAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-16(2)26-25-21(17-4-11-24(37-3)31-15-17)12-13-30-28(25)34(33-26)19-7-10-22(27(29)36)23(14-19)32-18-5-8-20(35)9-6-18/h4,7,10-16,18,20,32,35H,5-6,8-9H2,1-3H3,(H2,29,36).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 500.60 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67502140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).