N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide

C25H27N5O3S — CID 58603342

IUPACN,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C25H27N5O3S/c1-30(2)34(31,32)20-12-10-18(11-13-20)23-21(17-7-4-3-5-8-17)22-24(27-16-28-25(22)29-23)26-15-19-9-6-14-33-19/h3-5,7-8,10-13,16,19H,6,9,14-15H2,1-2H3,(H2,26,27,28,29)/t19-/m0/s1
InChIKeyLRMPRIGQMPFPKE-IBGZPJMESA-N
MW477.59 g/mol
LogP4.13
Rot. Bonds7

About N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide

N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (PubChem CID 58603342) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
PubChem CID58603342
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C25H27N5O3S/c1-30(2)34(31,32)20-12-10-18(11-13-20)23-21(17-7-4-3-5-8-17)22-24(27-16-28-25(22)29-23)26-15-19-9-6-14-33-19/h3-5,7-8,10-13,16,19H,6,9,14-15H2,1-2H3,(H2,26,27,28,29)/t19-/m0/s1
InChIKeyLRMPRIGQMPFPKE-IBGZPJMESA-N
XLogP4.13
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (CID 58603342) is N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?
The InChIKey is LRMPRIGQMPFPKE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-30(2)34(31,32)20-12-10-18(11-13-20)23-21(17-7-4-3-5-8-17)22-24(27-16-28-25(22)29-23)26-15-19-9-6-14-33-19/h3-5,7-8,10-13,16,19H,6,9,14-15H2,1-2H3,(H2,26,27,28,29)/t19-/m0/s1.
What are the key properties of N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?
N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide has a molecular weight of 477.59 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[[(2S)-oxolan-2-yl]methylamino]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide is sourced from PubChem (CID 58603342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).