N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine

C16H15ClF2N4O3S — CID 164908361

IUPACN-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1nc(NSc2c[nH]c3cc(Cl)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C16H15ClF2N4O3S/c1-24-14-13(26-7-12(18)19)15(25-2)22-16(21-14)23-27-11-6-20-10-5-8(17)3-4-9(10)11/h3-6,12,20H,7H2,1-2H3,(H,21,22,23)
InChIKeyAEAQGHGKXNZUQK-UHFFFAOYSA-N
MW416.84 g/mol
LogP4.39
Rot. Bonds8

About N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine

N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine (PubChem CID 164908361) has the molecular formula C16H15ClF2N4O3S and a molecular weight of 416.84 g/mol. Its IUPAC name is N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine
PubChem CID164908361
Molecular FormulaC16H15ClF2N4O3S
Molecular Weight416.84 g/mol
Exact Mass416.05
IUPAC NameN-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1nc(NSc2c[nH]c3cc(Cl)ccc23)nc(OC)c1OCC(F)F
InChIInChI=1S/C16H15ClF2N4O3S/c1-24-14-13(26-7-12(18)19)15(25-2)22-16(21-14)23-27-11-6-20-10-5-8(17)3-4-9(10)11/h3-6,12,20H,7H2,1-2H3,(H,21,22,23)
InChIKeyAEAQGHGKXNZUQK-UHFFFAOYSA-N
XLogP4.39
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 169225639
6-chloro-N-[5-(fluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907990
6-chloro-N-[4-methoxy-5-(1,2,3,3-tetrafluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 175471124
5-but-2-ynoxy-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-4-ethylpyrimidin-2-amine
CID 164907867
N-[(6-chloro-1H-indol-3-yl)sulfanyl]-6-ethylpyridin-3-amine
CID 167205964
5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine
CID 170742676
N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine
CID 170742769
N-(5-bromo-4-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide
CID 169225707
4-chloro-N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-propyl-1,2-thiazol-3-amine
CID 174183719
6-chloro-N-[5-(difluoromethoxymethyl)-4-fluoro-6-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 170682438
N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide
CID 164908387
6-chloro-N-[5-fluoro-6-(2-fluoroethoxy)-2-methoxy-3-pyridinyl]-1H-indole-3-sulfonamide
CID 146278102

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine?
The IUPAC name of N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine (CID 164908361) is N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine.
What is the SMILES notation for N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine?
The canonical SMILES for N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine is COc1nc(NSc2c[nH]c3cc(Cl)ccc23)nc(OC)c1OCC(F)F.
What is the InChIKey of N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine?
The InChIKey is AEAQGHGKXNZUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O3S/c1-24-14-13(26-7-12(18)19)15(25-2)22-16(21-14)23-27-11-6-20-10-5-8(17)3-4-9(10)11/h3-6,12,20H,7H2,1-2H3,(H,21,22,23).
What are the key properties of N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine?
N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine has a molecular weight of 416.84 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 164908361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).