N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine

C18H15ClF2N6O3S — CID 170742769

IUPACN-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1nc(NSc2c[nH]c3c(-n4cccn4)c(Cl)ccc23)nc(OC)c1OC(F)F
InChIInChI=1S/C18H15ClF2N6O3S/c1-28-15-14(30-17(20)21)16(29-2)25-18(24-15)26-31-11-8-22-12-9(11)4-5-10(19)13(12)27-7-3-6-23-27/h3-8,17,22H,1-2H3,(H,24,25,26)
InChIKeyOKERMRQTAIDDRZ-UHFFFAOYSA-N
MW468.87 g/mol
LogP4.53
Rot. Bonds8

About N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine

N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine (PubChem CID 170742769) has the molecular formula C18H15ClF2N6O3S and a molecular weight of 468.87 g/mol. Its IUPAC name is N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine
PubChem CID170742769
Molecular FormulaC18H15ClF2N6O3S
Molecular Weight468.87 g/mol
Exact Mass468.06
IUPAC NameN-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1nc(NSc2c[nH]c3c(-n4cccn4)c(Cl)ccc23)nc(OC)c1OC(F)F
InChIInChI=1S/C18H15ClF2N6O3S/c1-28-15-14(30-17(20)21)16(29-2)25-18(24-15)26-31-11-8-22-12-9(11)4-5-10(19)13(12)27-7-3-6-23-27/h3-8,17,22H,1-2H3,(H,24,25,26)
InChIKeyOKERMRQTAIDDRZ-UHFFFAOYSA-N
XLogP4.53
TPSA99.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine
CID 170742807
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-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine
CID 164908361
6-chloro-N-[5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(5-methylpyrazol-1-yl)-1H-indole-3-sulfonamide
CID 175981651
6-chloro-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazin-2-yl-1H-indole-3-sulfinamide
CID 170742562
N-[5-(2-fluoroethoxy)-4,6-dimethoxypyrimidin-2-yl]-6-methyl-7-pyrazol-1-yl-1H-indole-3-sulfonamide
CID 175981658
6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-(3-fluoropyrazol-1-yl)-1H-indole-3-sulfinamide;ethane
CID 170742732
5-(2,2-difluoroethyl)-N-[[7-[(Z)-2-(ethylideneamino)-1-(methylideneamino)prop-1-enyl]-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine
CID 170742645
4-butan-2-yl-5-(2,2-difluoroethyl)-6-methoxy-N-[(7-pyrazin-2-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine
CID 170742598
6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide
CID 175981657
6-chloro-1-[5-(fluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-pyrazol-1-ylindole-3-sulfonamide
CID 177249830
6-chloro-N-[5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide
CID 170742675

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine?
The IUPAC name of N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine (CID 170742769) is N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine.
What is the SMILES notation for N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine?
The canonical SMILES for N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine is COc1nc(NSc2c[nH]c3c(-n4cccn4)c(Cl)ccc23)nc(OC)c1OC(F)F.
What is the InChIKey of N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine?
The InChIKey is OKERMRQTAIDDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N6O3S/c1-28-15-14(30-17(20)21)16(29-2)25-18(24-15)26-31-11-8-22-12-9(11)4-5-10(19)13(12)27-7-3-6-23-27/h3-8,17,22H,1-2H3,(H,24,25,26).
What are the key properties of N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine?
N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine has a molecular weight of 468.87 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 170742769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).