N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C26H33ClN8O3S — CID 76668362

IUPACN-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CCC3)cc(N3CCC(N)C3)n2n1
InChIInChI=1S/C26H33ClN8O3S/c1-39(37,38)31-20-7-6-17(27)13-19(20)26(36)34-11-3-2-5-22(34)21-14-24-29-23(32-9-4-10-32)15-25(35(24)30-21)33-12-8-18(28)16-33/h6-7,13-15,18,22,31H,2-5,8-12,16,28H2,1H3
InChIKeyRNDXZRVJAAUBAQ-UHFFFAOYSA-N
MW573.12 g/mol
LogP2.87
Rot. Bonds6

About N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 76668362) has the molecular formula C26H33ClN8O3S and a molecular weight of 573.12 g/mol. Its IUPAC name is N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
PubChem CID76668362
Molecular FormulaC26H33ClN8O3S
Molecular Weight573.12 g/mol
Exact Mass572.21
IUPAC NameN-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CCC3)cc(N3CCC(N)C3)n2n1
InChIInChI=1S/C26H33ClN8O3S/c1-39(37,38)31-20-7-6-17(27)13-19(20)26(36)34-11-3-2-5-22(34)21-14-24-29-23(32-9-4-10-32)15-25(35(24)30-21)33-12-8-18(28)16-33/h6-7,13-15,18,22,31H,2-5,8-12,16,28H2,1H3
InChIKeyRNDXZRVJAAUBAQ-UHFFFAOYSA-N
XLogP2.87
TPSA129.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.12
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 76668362) is N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CCC3)cc(N3CCC(N)C3)n2n1.
What is the InChIKey of N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
The InChIKey is RNDXZRVJAAUBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O3S/c1-39(37,38)31-20-7-6-17(27)13-19(20)26(36)34-11-3-2-5-22(34)21-14-24-29-23(32-9-4-10-32)15-25(35(24)30-21)33-12-8-18(28)16-33/h6-7,13-15,18,22,31H,2-5,8-12,16,28H2,1H3.
What are the key properties of N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?
N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 573.12 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 76668362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).