N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide

C24H20F3N5O2S — CID 123293870

IUPACN-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide
SMILESCc1ccc(F)cc1S(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4CC4)c23)c1F
InChIInChI=1S/C24H20F3N5O2S/c1-12-2-5-14(25)8-18(12)35(34)32-17-7-6-16(26)20(21(17)27)22(33)15-10-29-24-19(15)23(30-11-31-24)28-9-13-3-4-13/h2,5-8,10-11,13,32H,3-4,9H2,1H3,(H2,28,29,30,31)
InChIKeyKIUVCQOOBFYDPA-UHFFFAOYSA-N
MW499.52 g/mol
LogP4.87
Rot. Bonds8

About N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide

N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide (PubChem CID 123293870) has the molecular formula C24H20F3N5O2S and a molecular weight of 499.52 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide
PubChem CID123293870
Molecular FormulaC24H20F3N5O2S
Molecular Weight499.52 g/mol
Exact Mass499.13
IUPAC NameN-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide
SMILESCc1ccc(F)cc1S(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4CC4)c23)c1F
InChIInChI=1S/C24H20F3N5O2S/c1-12-2-5-14(25)8-18(12)35(34)32-17-7-6-16(26)20(21(17)27)22(33)15-10-29-24-19(15)23(30-11-31-24)28-9-13-3-4-13/h2,5-8,10-11,13,32H,3-4,9H2,1H3,(H2,28,29,30,31)
InChIKeyKIUVCQOOBFYDPA-UHFFFAOYSA-N
XLogP4.87
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide?
The IUPAC name of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide (CID 123293870) is N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide.
What is the SMILES notation for N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide?
The canonical SMILES for N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide is Cc1ccc(F)cc1S(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(NCC4CC4)c23)c1F.
What is the InChIKey of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide?
The InChIKey is KIUVCQOOBFYDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2S/c1-12-2-5-14(25)8-18(12)35(34)32-17-7-6-16(26)20(21(17)27)22(33)15-10-29-24-19(15)23(30-11-31-24)28-9-13-3-4-13/h2,5-8,10-11,13,32H,3-4,9H2,1H3,(H2,28,29,30,31).
What are the key properties of N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide?
N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide has a molecular weight of 499.52 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclopropylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-5-fluoro-2-methylbenzenesulfinamide is sourced from PubChem (CID 123293870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).