3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide

C35H37N9O4S — CID 140865711

IUPAC3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(NC(=O)N2CCCC(Nc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)c1
InChIInChI=1S/C35H37N9O4S/c1-42(2)16-8-14-33(45)40-27-9-6-10-28(20-27)41-35(46)43-17-7-11-29(23-43)39-32-21-31(37-24-38-32)26-19-25-15-18-44(34(25)36-22-26)49(47,48)30-12-4-3-5-13-30/h3-6,8-10,12-15,18-22,24,29H,7,11,16-17,23H2,1-2H3,(H,40,45)(H,41,46)(H,37,38,39)/b14-8+
InChIKeyAJPKQEAXOXNVJX-RIYZIHGNSA-N
MW679.81 g/mol
LogP4.89
Rot. Bonds10

About 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide

3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide (PubChem CID 140865711) has the molecular formula C35H37N9O4S and a molecular weight of 679.81 g/mol. Its IUPAC name is 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide
PubChem CID140865711
Molecular FormulaC35H37N9O4S
Molecular Weight679.81 g/mol
Exact Mass679.27
IUPAC Name3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(NC(=O)N2CCCC(Nc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)c1
InChIInChI=1S/C35H37N9O4S/c1-42(2)16-8-14-33(45)40-27-9-6-10-28(20-27)41-35(46)43-17-7-11-29(23-43)39-32-21-31(37-24-38-32)26-19-25-15-18-44(34(25)36-22-26)49(47,48)30-12-4-3-5-13-30/h3-6,8-10,12-15,18-22,24,29H,7,11,16-17,23H2,1-2H3,(H,40,45)(H,41,46)(H,37,38,39)/b14-8+
InChIKeyAJPKQEAXOXNVJX-RIYZIHGNSA-N
XLogP4.89
TPSA154.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.81
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide?
The IUPAC name of 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide (CID 140865711) is 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide?
The canonical SMILES for 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide is CN(C)C/C=C/C(=O)Nc1cccc(NC(=O)N2CCCC(Nc3cc(-c4cnc5c(ccn5S(=O)(=O)c5ccccc5)c4)ncn3)C2)c1.
What is the InChIKey of 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide?
The InChIKey is AJPKQEAXOXNVJX-RIYZIHGNSA-N. The full InChI is InChI=1S/C35H37N9O4S/c1-42(2)16-8-14-33(45)40-27-9-6-10-28(20-27)41-35(46)43-17-7-11-29(23-43)39-32-21-31(37-24-38-32)26-19-25-15-18-44(34(25)36-22-26)49(47,48)30-12-4-3-5-13-30/h3-6,8-10,12-15,18-22,24,29H,7,11,16-17,23H2,1-2H3,(H,40,45)(H,41,46)(H,37,38,39)/b14-8+.
What are the key properties of 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide?
3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide has a molecular weight of 679.81 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]amino]-N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 140865711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).