N-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide

C27H31FN6O3S — CID 138707660

IUPACN-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCCN1CCC(n2cc(-c3cccc(NS(=O)(=O)c4ccc(OC)c(C)c4)c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H31FN6O3S/c1-4-33-12-10-18(11-13-33)34-15-21(24-26(29)30-16-31-27(24)34)20-6-5-7-22(25(20)28)32-38(35,36)19-8-9-23(37-3)17(2)14-19/h5-9,14-16,18,32H,4,10-13H2,1-3H3,(H2,29,30,31)
InChIKeyKBKKBVMEVDESGK-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.59
Rot. Bonds7

About N-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide

N-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 138707660) has the molecular formula C27H31FN6O3S and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID138707660
Molecular FormulaC27H31FN6O3S
Molecular Weight538.65 g/mol
Exact Mass538.22
IUPAC NameN-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCCN1CCC(n2cc(-c3cccc(NS(=O)(=O)c4ccc(OC)c(C)c4)c3F)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H31FN6O3S/c1-4-33-12-10-18(11-13-33)34-15-21(24-26(29)30-16-31-27(24)34)20-6-5-7-22(25(20)28)32-38(35,36)19-8-9-23(37-3)17(2)14-19/h5-9,14-16,18,32H,4,10-13H2,1-3H3,(H2,29,30,31)
InChIKeyKBKKBVMEVDESGK-UHFFFAOYSA-N
XLogP4.59
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide (CID 138707660) is N-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide is CCN1CCC(n2cc(-c3cccc(NS(=O)(=O)c4ccc(OC)c(C)c4)c3F)c3c(N)ncnc32)CC1.
What is the InChIKey of N-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is KBKKBVMEVDESGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c1-4-33-12-10-18(11-13-33)34-15-21(24-26(29)30-16-31-27(24)34)20-6-5-7-22(25(20)28)32-38(35,36)19-8-9-23(37-3)17(2)14-19/h5-9,14-16,18,32H,4,10-13H2,1-3H3,(H2,29,30,31).
What are the key properties of N-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide?
N-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 538.65 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-7-(1-ethylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 138707660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).