2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C40H35F2N7O6S2 — CID 67086298

IUPAC2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCOc1cc(OC)c(CNc2ncnc3c2c(-c2ccc(CNc4ncccc4C(=O)NCc4ccc(F)c(F)c4)s2)cn3S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C40H35F2N7O6S2/c1-53-25-17-33(54-2)29(34(18-25)55-3)21-45-38-36-30(22-49(39(36)48-23-47-38)57(51,52)27-8-5-4-6-9-27)35-14-12-26(56-35)20-44-37-28(10-7-15-43-37)40(50)46-19-24-11-13-31(41)32(42)16-24/h4-18,22-23H,19-21H2,1-3H3,(H,43,44)(H,46,50)(H,45,47,48)
InChIKeyVUUQSABMWGAAGH-UHFFFAOYSA-N
MW811.89 g/mol
LogP7.25
Rot. Bonds15

About 2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 67086298) has the molecular formula C40H35F2N7O6S2 and a molecular weight of 811.89 g/mol. Its IUPAC name is 2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID67086298
Molecular FormulaC40H35F2N7O6S2
Molecular Weight811.89 g/mol
Exact Mass811.21
IUPAC Name2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
SMILESCOc1cc(OC)c(CNc2ncnc3c2c(-c2ccc(CNc4ncccc4C(=O)NCc4ccc(F)c(F)c4)s2)cn3S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C40H35F2N7O6S2/c1-53-25-17-33(54-2)29(34(18-25)55-3)21-45-38-36-30(22-49(39(36)48-23-47-38)57(51,52)27-8-5-4-6-9-27)35-14-12-26(56-35)20-44-37-28(10-7-15-43-37)40(50)46-19-24-11-13-31(41)32(42)16-24/h4-18,22-23H,19-21H2,1-3H3,(H,43,44)(H,46,50)(H,45,47,48)
InChIKeyVUUQSABMWGAAGH-UHFFFAOYSA-N
XLogP7.25
TPSA158.59 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.89
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 67086298) is 2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is COc1cc(OC)c(CNc2ncnc3c2c(-c2ccc(CNc4ncccc4C(=O)NCc4ccc(F)c(F)c4)s2)cn3S(=O)(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of 2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is VUUQSABMWGAAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F2N7O6S2/c1-53-25-17-33(54-2)29(34(18-25)55-3)21-45-38-36-30(22-49(39(36)48-23-47-38)57(51,52)27-8-5-4-6-9-27)35-14-12-26(56-35)20-44-37-28(10-7-15-43-37)40(50)46-19-24-11-13-31(41)32(42)16-24/h4-18,22-23H,19-21H2,1-3H3,(H,43,44)(H,46,50)(H,45,47,48).
What are the key properties of 2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?
2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 811.89 g/mol, XLogP of 7.25, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[7-(benzenesulfonyl)-4-[(2,4,6-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 67086298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).