6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide

C20H17ClF2N6O3S — CID 170742522

IUPAC6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide
SMILESCOc1nc(NS(=O)c2c[nH]c3c(-c4ccncn4)c(Cl)ccc23)nc(OC)c1CC(F)F
InChIInChI=1S/C20H17ClF2N6O3S/c1-31-18-11(7-15(22)23)19(32-2)28-20(27-18)29-33(30)14-8-25-17-10(14)3-4-12(21)16(17)13-5-6-24-9-26-13/h3-6,8-9,15,25H,7H2,1-2H3,(H,27,28,29)
InChIKeyNXZJROUZHDCYHD-UHFFFAOYSA-N
MW494.91 g/mol
LogP4.03
Rot. Bonds8

About 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide

6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide (PubChem CID 170742522) has the molecular formula C20H17ClF2N6O3S and a molecular weight of 494.91 g/mol. Its IUPAC name is 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide.

Molecular Properties

Compound Name6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide
PubChem CID170742522
Molecular FormulaC20H17ClF2N6O3S
Molecular Weight494.91 g/mol
Exact Mass494.07
IUPAC Name6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide
SMILESCOc1nc(NS(=O)c2c[nH]c3c(-c4ccncn4)c(Cl)ccc23)nc(OC)c1CC(F)F
InChIInChI=1S/C20H17ClF2N6O3S/c1-31-18-11(7-15(22)23)19(32-2)28-20(27-18)29-33(30)14-8-25-17-10(14)3-4-12(21)16(17)13-5-6-24-9-26-13/h3-6,8-9,15,25H,7H2,1-2H3,(H,27,28,29)
InChIKeyNXZJROUZHDCYHD-UHFFFAOYSA-N
XLogP4.03
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide?
The IUPAC name of 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide (CID 170742522) is 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide.
What is the SMILES notation for 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide?
The canonical SMILES for 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide is COc1nc(NS(=O)c2c[nH]c3c(-c4ccncn4)c(Cl)ccc23)nc(OC)c1CC(F)F.
What is the InChIKey of 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide?
The InChIKey is NXZJROUZHDCYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N6O3S/c1-31-18-11(7-15(22)23)19(32-2)28-20(27-18)29-33(30)14-8-25-17-10(14)3-4-12(21)16(17)13-5-6-24-9-26-13/h3-6,8-9,15,25H,7H2,1-2H3,(H,27,28,29).
What are the key properties of 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide?
6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide has a molecular weight of 494.91 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-4-yl-1H-indole-3-sulfinamide is sourced from PubChem (CID 170742522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).