N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide

C27H34ClN7O4S — CID 139420535

IUPACN-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESC/N=C/[C@@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)C(NS(C)(=O)=O)c4ccccc4Cl)nn3cc2C)C[C@@H]1O
InChIInChI=1S/C27H34ClN7O4S/c1-17-14-35-24(30-26(17)33-15-18(13-29-2)23(36)16-33)12-21(31-35)22-10-6-7-11-34(22)27(37)25(32-40(3,38)39)19-8-4-5-9-20(19)28/h4-5,8-9,12-14,18,22-23,25,32,36H,6-7,10-11,15-16H2,1-3H3/b29-13+/t18-,22+,23+,25?/m1/s1
InChIKeyHJYSXCKVFXBEMX-IIVFRPARSA-N
MW588.13 g/mol
LogP2.53
Rot. Bonds7

About N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide

N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 139420535) has the molecular formula C27H34ClN7O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID139420535
Molecular FormulaC27H34ClN7O4S
Molecular Weight588.13 g/mol
Exact Mass587.21
IUPAC NameN-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESC/N=C/[C@@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)C(NS(C)(=O)=O)c4ccccc4Cl)nn3cc2C)C[C@@H]1O
InChIInChI=1S/C27H34ClN7O4S/c1-17-14-35-24(30-26(17)33-15-18(13-29-2)23(36)16-33)12-21(31-35)22-10-6-7-11-34(22)27(37)25(32-40(3,38)39)19-8-4-5-9-20(19)28/h4-5,8-9,12-14,18,22-23,25,32,36H,6-7,10-11,15-16H2,1-3H3/b29-13+/t18-,22+,23+,25?/m1/s1
InChIKeyHJYSXCKVFXBEMX-IIVFRPARSA-N
XLogP2.53
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide (CID 139420535) is N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide is C/N=C/[C@@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)C(NS(C)(=O)=O)c4ccccc4Cl)nn3cc2C)C[C@@H]1O.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is HJYSXCKVFXBEMX-IIVFRPARSA-N. The full InChI is InChI=1S/C27H34ClN7O4S/c1-17-14-35-24(30-26(17)33-15-18(13-29-2)23(36)16-33)12-21(31-35)22-10-6-7-11-34(22)27(37)25(32-40(3,38)39)19-8-4-5-9-20(19)28/h4-5,8-9,12-14,18,22-23,25,32,36H,6-7,10-11,15-16H2,1-3H3/b29-13+/t18-,22+,23+,25?/m1/s1.
What are the key properties of N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide?
N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 588.13 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-[(2S)-2-[5-[(3R,4S)-3-hydroxy-4-(methyliminomethyl)pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 139420535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).