4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine

C28H21F2N5O2S — CID 149349359

IUPAC4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
SMILESCn1ccc2c(S(=O)(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4N=CC5)c3F)cccc21
InChIInChI=1S/C28H21F2N5O2S/c1-35-13-10-19-24(35)5-2-6-25(19)38(36,37)15-17-7-8-21(29)20(26(17)30)14-23-18(4-3-11-31-23)27-28-22(9-12-32-28)33-16-34-27/h2-8,10-13,16H,9,14-15H2,1H3
InChIKeyYFSBMBUYUCEMFK-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.13
Rot. Bonds6

About 4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine

4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine (PubChem CID 149349359) has the molecular formula C28H21F2N5O2S and a molecular weight of 529.57 g/mol. Its IUPAC name is 4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
PubChem CID149349359
Molecular FormulaC28H21F2N5O2S
Molecular Weight529.57 g/mol
Exact Mass529.14
IUPAC Name4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
SMILESCn1ccc2c(S(=O)(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4N=CC5)c3F)cccc21
InChIInChI=1S/C28H21F2N5O2S/c1-35-13-10-19-24(35)5-2-6-25(19)38(36,37)15-17-7-8-21(29)20(26(17)30)14-23-18(4-3-11-31-23)27-28-22(9-12-32-28)33-16-34-27/h2-8,10-13,16H,9,14-15H2,1H3
InChIKeyYFSBMBUYUCEMFK-UHFFFAOYSA-N
XLogP5.13
TPSA90.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(6-methylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444157
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}benzenesulfonamide
CID 44444869
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzenesulfonyl]-indole-1-carboxylic acid dimethylamide
CID 10504663
4-[5-(4-Fluorophenyl)-3-(3-methylsulfinylphenyl)imidazol-4-yl]pyridine
CID 10619604
3-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-6-(4-methylsulfonylphenyl)triazolo[4,5-c]pyridine
CID 68021959
1-(3-Fluorophenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolo[3,2-c]quinoline
CID 90469381
1-(4-Fluorophenyl)sulfonyl-4-(4-methylpiperazin-1-yl)pyrrolo[3,2-c]quinoline
CID 90469382
2-[4-(3-Methylsulfonylphenyl)-2-phenylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 127049312
1-Methyl-3-[2-(4-methylsulfonylphenyl)pyrimidin-4-yl]pyrrolo[2,3-c]pyridine
CID 118735334
1-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-5-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 127050519
3-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-6-(3-fluoro-4-methylsulfonylphenyl)triazolo[4,5-c]pyridine
CID 137632950
3-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-6-(2-fluoro-4-methylsulfonylphenyl)triazolo[4,5-c]pyridine
CID 137655251

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine (CID 149349359) is 4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine is Cn1ccc2c(S(=O)(=O)Cc3ccc(F)c(Cc4ncccc4-c4ncnc5c4N=CC5)c3F)cccc21.
What is the InChIKey of 4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is YFSBMBUYUCEMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N5O2S/c1-35-13-10-19-24(35)5-2-6-25(19)38(36,37)15-17-7-8-21(29)20(26(17)30)14-23-18(4-3-11-31-23)27-28-22(9-12-32-28)33-16-34-27/h2-8,10-13,16H,9,14-15H2,1H3.
What are the key properties of 4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 529.57 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2,6-difluoro-3-[(1-methylindol-4-yl)sulfonylmethyl]phenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 149349359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).