N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C26H34N8O4S — CID 58029812

IUPACN-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(N)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCOCC3)n2n1
InChIInChI=1S/C26H34N8O4S/c1-39(36,37)30-20-7-6-18(27)15-19(20)26(35)33-10-3-2-5-22(33)21-16-24-28-23(31-8-4-9-31)17-25(34(24)29-21)32-11-13-38-14-12-32/h6-7,15-17,22,30H,2-5,8-14,27H2,1H3/t22-/m0/s1
InChIKeyATAULCMKOPWLHS-QFIPXVFZSA-N
MW554.68 g/mol
LogP2.10
Rot. Bonds6

About N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58029812) has the molecular formula C26H34N8O4S and a molecular weight of 554.68 g/mol. Its IUPAC name is N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID58029812
Molecular FormulaC26H34N8O4S
Molecular Weight554.68 g/mol
Exact Mass554.24
IUPAC NameN-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(N)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCOCC3)n2n1
InChIInChI=1S/C26H34N8O4S/c1-39(36,37)30-20-7-6-18(27)15-19(20)26(35)33-10-3-2-5-22(33)21-16-24-28-23(31-8-4-9-31)17-25(34(24)29-21)32-11-13-38-14-12-32/h6-7,15-17,22,30H,2-5,8-14,27H2,1H3/t22-/m0/s1
InChIKeyATAULCMKOPWLHS-QFIPXVFZSA-N
XLogP2.10
TPSA138.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58029812) is N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(N)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCOCC3)n2n1.
What is the InChIKey of N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is ATAULCMKOPWLHS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N8O4S/c1-39(36,37)30-20-7-6-18(27)15-19(20)26(35)33-10-3-2-5-22(33)21-16-24-28-23(31-8-4-9-31)17-25(34(24)29-21)32-11-13-38-14-12-32/h6-7,15-17,22,30H,2-5,8-14,27H2,1H3/t22-/m0/s1.
What are the key properties of N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 554.68 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58029812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).