(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide

C19H25BrN8O — CID 24821633

IUPAC(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CC[C@H](c2nc3c(-c4cnn(C)c4)cnn3c(N)c2Br)CN1
InChIInChI=1S/C19H25BrN8O/c1-3-6-22-19(29)14-5-4-11(7-23-14)16-15(20)17(21)28-18(26-16)13(9-25-28)12-8-24-27(2)10-12/h8-11,14,23H,3-7,21H2,1-2H3,(H,22,29)/t11-,14-/m0/s1
InChIKeyUOECKPRATAQTCT-FZMZJTMJSA-N
MW461.37 g/mol
LogP1.84
Rot. Bonds5

About (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide

(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide (PubChem CID 24821633) has the molecular formula C19H25BrN8O and a molecular weight of 461.37 g/mol. Its IUPAC name is (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide
PubChem CID24821633
Molecular FormulaC19H25BrN8O
Molecular Weight461.37 g/mol
Exact Mass460.13
IUPAC Name(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CC[C@H](c2nc3c(-c4cnn(C)c4)cnn3c(N)c2Br)CN1
InChIInChI=1S/C19H25BrN8O/c1-3-6-22-19(29)14-5-4-11(7-23-14)16-15(20)17(21)28-18(26-16)13(9-25-28)12-8-24-27(2)10-12/h8-11,14,23H,3-7,21H2,1-2H3,(H,22,29)/t11-,14-/m0/s1
InChIKeyUOECKPRATAQTCT-FZMZJTMJSA-N
XLogP1.84
TPSA115.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide?
The IUPAC name of (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide (CID 24821633) is (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide?
The canonical SMILES for (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide is CCCNC(=O)[C@@H]1CC[C@H](c2nc3c(-c4cnn(C)c4)cnn3c(N)c2Br)CN1.
What is the InChIKey of (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide?
The InChIKey is UOECKPRATAQTCT-FZMZJTMJSA-N. The full InChI is InChI=1S/C19H25BrN8O/c1-3-6-22-19(29)14-5-4-11(7-23-14)16-15(20)17(21)28-18(26-16)13(9-25-28)12-8-24-27(2)10-12/h8-11,14,23H,3-7,21H2,1-2H3,(H,22,29)/t11-,14-/m0/s1.
What are the key properties of (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide?
(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide has a molecular weight of 461.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-propylpiperidine-2-carboxamide is sourced from PubChem (CID 24821633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).