4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide

C29H32BrN7O — CID 143090213

IUPAC4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide
SMILESO=C(NC12[C@@H]3C[C@@H]4C[C@H]5CC51C2(C4)C3)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C29H32BrN7O/c30-22-16-33-37-24(32-15-17-2-1-5-31-14-17)10-23(34-25(22)37)19-3-6-36(7-4-19)26(38)35-29-21-9-18-8-20-13-28(20,29)27(29,11-18)12-21/h1-2,5,10,14,16,18-21,32H,3-4,6-9,11-13,15H2,(H,35,38)/t18-,20-,21+,27?,28?,29?/m0/s1
InChIKeyYDOLNBJKCWGMDJ-FGZAJMNVSA-N
MW574.53 g/mol
LogP4.97
Rot. Bonds5

About 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide

4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide (PubChem CID 143090213) has the molecular formula C29H32BrN7O and a molecular weight of 574.53 g/mol. Its IUPAC name is 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide
PubChem CID143090213
Molecular FormulaC29H32BrN7O
Molecular Weight574.53 g/mol
Exact Mass573.19
IUPAC Name4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide
SMILESO=C(NC12[C@@H]3C[C@@H]4C[C@H]5CC51C2(C4)C3)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C29H32BrN7O/c30-22-16-33-37-24(32-15-17-2-1-5-31-14-17)10-23(34-25(22)37)19-3-6-36(7-4-19)26(38)35-29-21-9-18-8-20-13-28(20,29)27(29,11-18)12-21/h1-2,5,10,14,16,18-21,32H,3-4,6-9,11-13,15H2,(H,35,38)/t18-,20-,21+,27?,28?,29?/m0/s1
InChIKeyYDOLNBJKCWGMDJ-FGZAJMNVSA-N
XLogP4.97
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide with MolForge

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Related Compounds

4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-cyclopentylpiperidine-1-carboxamide
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4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide
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CID 21066131
3-bromo-5-(1-methylsulfanylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142870415
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 21066148
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[4-chloro-2-(1,1-difluoroethyl)phenyl]piperidine-1-carboxamide
CID 162579559
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CID 143090670
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
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CID 89055697
CID 89055697
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 21065935
3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide (CID 143090213) is 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide is O=C(NC12[C@@H]3C[C@@H]4C[C@H]5CC51C2(C4)C3)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide?
The InChIKey is YDOLNBJKCWGMDJ-FGZAJMNVSA-N. The full InChI is InChI=1S/C29H32BrN7O/c30-22-16-33-37-24(32-15-17-2-1-5-31-14-17)10-23(34-25(22)37)19-3-6-36(7-4-19)26(38)35-29-21-9-18-8-20-13-28(20,29)27(29,11-18)12-21/h1-2,5,10,14,16,18-21,32H,3-4,6-9,11-13,15H2,(H,35,38)/t18-,20-,21+,27?,28?,29?/m0/s1.
What are the key properties of 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide?
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide has a molecular weight of 574.53 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[(5S,7S,9R)-2-pentacyclo[5.3.1.01,3.02,9.03,5]undecanyl]piperidine-1-carboxamide is sourced from PubChem (CID 143090213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).