2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide

C32H33N7O2 — CID 67501364

IUPAC2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
SMILESCC(=O)N(c1cc(-n2nc(C(C)C)c3c(-c4cnc5ccccc5c4)ccnc32)ccc1C(N)=O)C1CCNCC1
InChIInChI=1S/C32H33N7O2/c1-19(2)30-29-25(22-16-21-6-4-5-7-27(21)36-18-22)12-15-35-32(29)39(37-30)24-8-9-26(31(33)41)28(17-24)38(20(3)40)23-10-13-34-14-11-23/h4-9,12,15-19,23,34H,10-11,13-14H2,1-3H3,(H2,33,41)
InChIKeyUUABEQOVYCZSCP-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.96
Rot. Bonds6

About 2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide

2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (PubChem CID 67501364) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.

Molecular Properties

Compound Name2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
PubChem CID67501364
Molecular FormulaC32H33N7O2
Molecular Weight547.66 g/mol
Exact Mass547.27
IUPAC Name2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
SMILESCC(=O)N(c1cc(-n2nc(C(C)C)c3c(-c4cnc5ccccc5c4)ccnc32)ccc1C(N)=O)C1CCNCC1
InChIInChI=1S/C32H33N7O2/c1-19(2)30-29-25(22-16-21-6-4-5-7-27(21)36-18-22)12-15-35-32(29)39(37-30)24-8-9-26(31(33)41)28(17-24)38(20(3)40)23-10-13-34-14-11-23/h4-9,12,15-19,23,34H,10-11,13-14H2,1-3H3,(H2,33,41)
InChIKeyUUABEQOVYCZSCP-UHFFFAOYSA-N
XLogP4.96
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The IUPAC name of 2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide (CID 67501364) is 2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide.
What is the SMILES notation for 2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The canonical SMILES for 2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is CC(=O)N(c1cc(-n2nc(C(C)C)c3c(-c4cnc5ccccc5c4)ccnc32)ccc1C(N)=O)C1CCNCC1.
What is the InChIKey of 2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
The InChIKey is UUABEQOVYCZSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-19(2)30-29-25(22-16-21-6-4-5-7-27(21)36-18-22)12-15-35-32(29)39(37-30)24-8-9-26(31(33)41)28(17-24)38(20(3)40)23-10-13-34-14-11-23/h4-9,12,15-19,23,34H,10-11,13-14H2,1-3H3,(H2,33,41).
What are the key properties of 2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide?
2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide has a molecular weight of 547.66 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(piperidin-4-yl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide is sourced from PubChem (CID 67501364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).