N-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C26H32BrN7O4S — CID 131996209

IUPACN-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESC=NC[C@@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Br)ccc4NS(C)(=O)=O)nn3cc2C)C[C@@H]1O
InChIInChI=1S/C26H32BrN7O4S/c1-16-13-34-24(29-25(16)32-14-17(12-28-2)23(35)15-32)11-21(30-34)22-6-4-5-9-33(22)26(36)19-10-18(27)7-8-20(19)31-39(3,37)38/h7-8,10-11,13,17,22-23,31,35H,2,4-6,9,12,14-15H2,1,3H3/t17-,22+,23+/m1/s1
InChIKeyLUNJOSUARWVMNJ-VSDWSMLSSA-N
MW618.56 g/mol
LogP3.04
Rot. Bonds7

About N-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 131996209) has the molecular formula C26H32BrN7O4S and a molecular weight of 618.56 g/mol. Its IUPAC name is N-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID131996209
Molecular FormulaC26H32BrN7O4S
Molecular Weight618.56 g/mol
Exact Mass617.14
IUPAC NameN-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESC=NC[C@@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Br)ccc4NS(C)(=O)=O)nn3cc2C)C[C@@H]1O
InChIInChI=1S/C26H32BrN7O4S/c1-16-13-34-24(29-25(16)32-14-17(12-28-2)23(35)15-32)11-21(30-34)22-6-4-5-9-33(22)26(36)19-10-18(27)7-8-20(19)31-39(3,37)38/h7-8,10-11,13,17,22-23,31,35H,2,4-6,9,12,14-15H2,1,3H3/t17-,22+,23+/m1/s1
InChIKeyLUNJOSUARWVMNJ-VSDWSMLSSA-N
XLogP3.04
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 131996209) is N-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is C=NC[C@@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Br)ccc4NS(C)(=O)=O)nn3cc2C)C[C@@H]1O.
What is the InChIKey of N-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is LUNJOSUARWVMNJ-VSDWSMLSSA-N. The full InChI is InChI=1S/C26H32BrN7O4S/c1-16-13-34-24(29-25(16)32-14-17(12-28-2)23(35)15-32)11-21(30-34)22-6-4-5-9-33(22)26(36)19-10-18(27)7-8-20(19)31-39(3,37)38/h7-8,10-11,13,17,22-23,31,35H,2,4-6,9,12,14-15H2,1,3H3/t17-,22+,23+/m1/s1.
What are the key properties of N-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 618.56 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(2S)-2-[5-[(3R,4R)-3-hydroxy-4-[(methylideneamino)methyl]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 131996209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).