N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine

C23H25F3N4S — CID 170568565

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1nc(C2(C)CCSCC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C23H25F3N4S/c1-13(15-5-4-6-16(19(15)24)21(25)26)30-22-17-11-18(23(3)7-9-31-10-8-23)29-14(2)20(17)27-12-28-22/h4-6,11-13,21H,7-10H2,1-3H3,(H,27,28,30)/t13-/m1/s1
InChIKeyGTYIOHKUBDYJFQ-CYBMUJFWSA-N
MW446.54 g/mol
LogP6.37
Rot. Bonds5

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 170568565) has the molecular formula C23H25F3N4S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID170568565
Molecular FormulaC23H25F3N4S
Molecular Weight446.54 g/mol
Exact Mass446.18
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1nc(C2(C)CCSCC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C23H25F3N4S/c1-13(15-5-4-6-16(19(15)24)21(25)26)30-22-17-11-18(23(3)7-9-31-10-8-23)29-14(2)20(17)27-12-28-22/h4-6,11-13,21H,7-10H2,1-3H3,(H,27,28,30)/t13-/m1/s1
InChIKeyGTYIOHKUBDYJFQ-CYBMUJFWSA-N
XLogP6.37
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164919015
6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine
CID 175961562
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 138751159
6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine
CID 175538476
N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-6-(4-methoxy-1,1-dioxothian-4-yl)-8-methylpyrido[3,4-d]pyrimidin-4-amine;ethane
CID 170568581
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 176827396
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine;formic acid
CID 170323979
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methoxy-6-(1-methylidene-1-oxo-3,6-dihydro-2H-thiopyran-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 170568542
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-ol
CID 166527413
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164918152

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine (CID 170568565) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine is Cc1nc(C2(C)CCSCC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is GTYIOHKUBDYJFQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H25F3N4S/c1-13(15-5-4-6-16(19(15)24)21(25)26)30-22-17-11-18(23(3)7-9-31-10-8-23)29-14(2)20(17)27-12-28-22/h4-6,11-13,21H,7-10H2,1-3H3,(H,27,28,30)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 446.54 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-methyl-6-(4-methylthian-4-yl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 170568565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).