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

C31H33N7O2 — CID 67500997

IUPAC2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-n3cnc(-c4ccccc4)c3)c12
InChIInChI=1S/C31H33N7O2/c1-19(2)29-28-27(37-17-26(34-18-37)20-6-4-3-5-7-20)14-15-33-31(28)38(36-29)22-10-13-24(30(32)40)25(16-22)35-21-8-11-23(39)12-9-21/h3-7,10,13-19,21,23,35,39H,8-9,11-12H2,1-2H3,(H2,32,40)
InChIKeyGENMTDUPEQXSFN-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.21
Rot. Bonds7

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

2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67500997) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
PubChem CID67500997
Molecular FormulaC31H33N7O2
Molecular Weight535.65 g/mol
Exact Mass535.27
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESCC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-n3cnc(-c4ccccc4)c3)c12
InChIInChI=1S/C31H33N7O2/c1-19(2)29-28-27(37-17-26(34-18-37)20-6-4-3-5-7-20)14-15-33-31(28)38(36-29)22-10-13-24(30(32)40)25(16-22)35-21-8-11-23(39)12-9-21/h3-7,10,13-19,21,23,35,39H,8-9,11-12H2,1-2H3,(H2,32,40)
InChIKeyGENMTDUPEQXSFN-UHFFFAOYSA-N
XLogP5.21
TPSA123.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.21
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-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67500997) is 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)c2nccc(-n3cnc(-c4ccccc4)c3)c12.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is GENMTDUPEQXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-19(2)29-28-27(37-17-26(34-18-37)20-6-4-3-5-7-20)14-15-33-31(28)38(36-29)22-10-13-24(30(32)40)25(16-22)35-21-8-11-23(39)12-9-21/h3-7,10,13-19,21,23,35,39H,8-9,11-12H2,1-2H3,(H2,32,40).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?
2-[(4-hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 535.65 g/mol, XLogP of 5.21, 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-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67500997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).