N-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine

C24H23ClFN9OS — CID 135160830

IUPACN-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine
SMILESCOc1ccc(F)c(N(Cc2nccn2SN(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1Cl
InChIInChI=1S/C24H23ClFN9OS/c1-32(2)37-35-10-9-27-21(35)14-34(23-16(26)5-7-19(36-4)22(23)25)20-8-6-17-24(31-20)30-18(12-28-17)15-11-29-33(3)13-15/h5-13H,14H2,1-4H3
InChIKeyKKHWXBQPUVHEPT-UHFFFAOYSA-N
MW540.03 g/mol
LogP4.73
Rot. Bonds8

About N-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine

N-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine (PubChem CID 135160830) has the molecular formula C24H23ClFN9OS and a molecular weight of 540.03 g/mol. Its IUPAC name is N-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine.

Molecular Properties

Compound NameN-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine
PubChem CID135160830
Molecular FormulaC24H23ClFN9OS
Molecular Weight540.03 g/mol
Exact Mass539.14
IUPAC NameN-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine
SMILESCOc1ccc(F)c(N(Cc2nccn2SN(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1Cl
InChIInChI=1S/C24H23ClFN9OS/c1-32(2)37-35-10-9-27-21(35)14-34(23-16(26)5-7-19(36-4)22(23)25)20-8-6-17-24(31-20)30-18(12-28-17)15-11-29-33(3)13-15/h5-13H,14H2,1-4H3
InChIKeyKKHWXBQPUVHEPT-UHFFFAOYSA-N
XLogP4.73
TPSA90.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.03
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine?
The IUPAC name of N-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine (CID 135160830) is N-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine.
What is the SMILES notation for N-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine?
The canonical SMILES for N-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine is COc1ccc(F)c(N(Cc2nccn2SN(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1Cl.
What is the InChIKey of N-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine?
The InChIKey is KKHWXBQPUVHEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN9OS/c1-32(2)37-35-10-9-27-21(35)14-34(23-16(26)5-7-19(36-4)22(23)25)20-8-6-17-24(31-20)30-18(12-28-17)15-11-29-33(3)13-15/h5-13H,14H2,1-4H3.
What are the key properties of N-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine?
N-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine has a molecular weight of 540.03 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluoro-3-methoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine is sourced from PubChem (CID 135160830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).