N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide

C29H25F2N7O3S — CID 10145116

IUPACN-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(F)cc3)c(F)c1)cn2C1CCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C29H25F2N7O3S/c30-19-5-7-21(8-6-19)42(40,41)36-24-9-4-18(15-23(24)31)22-16-38(28-26(22)27(32)34-17-35-28)20-10-13-37(14-11-20)29(39)25-3-1-2-12-33-25/h1-9,12,15-17,20,36H,10-11,13-14H2,(H2,32,34,35)
InChIKeyRZEVPTBUZBHBMQ-UHFFFAOYSA-N
MW589.63 g/mol
LogP4.63
Rot. Bonds6

About N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide

N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide (PubChem CID 10145116) has the molecular formula C29H25F2N7O3S and a molecular weight of 589.63 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
PubChem CID10145116
Molecular FormulaC29H25F2N7O3S
Molecular Weight589.63 g/mol
Exact Mass589.17
IUPAC NameN-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(F)cc3)c(F)c1)cn2C1CCN(C(=O)c2ccccn2)CC1
InChIInChI=1S/C29H25F2N7O3S/c30-19-5-7-21(8-6-19)42(40,41)36-24-9-4-18(15-23(24)31)22-16-38(28-26(22)27(32)34-17-35-28)20-10-13-37(14-11-20)29(39)25-3-1-2-12-33-25/h1-9,12,15-17,20,36H,10-11,13-14H2,(H2,32,34,35)
InChIKeyRZEVPTBUZBHBMQ-UHFFFAOYSA-N
XLogP4.63
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.63
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide (CID 10145116) is N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide is Nc1ncnc2c1c(-c1ccc(NS(=O)(=O)c3ccc(F)cc3)c(F)c1)cn2C1CCN(C(=O)c2ccccn2)CC1.
What is the InChIKey of N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide?
The InChIKey is RZEVPTBUZBHBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O3S/c30-19-5-7-21(8-6-19)42(40,41)36-24-9-4-18(15-23(24)31)22-16-38(28-26(22)27(32)34-17-35-28)20-10-13-37(14-11-20)29(39)25-3-1-2-12-33-25/h1-9,12,15-17,20,36H,10-11,13-14H2,(H2,32,34,35).
What are the key properties of N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide?
N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide has a molecular weight of 589.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 10145116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).