4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

C34H29F5N10S2 — CID 158447914

IUPAC4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(c2ccc(Sc3ccncc3)c(F)c2)C=C(C(F)(F)F)N1.Nc1nc2c(c(Nc3ccc(Sc4ccncc4)c(F)c3)n1)CCC2
InChIInChI=1S/C18H16FN5S.C16H13F4N5S/c19-14-10-11(4-5-16(14)25-12-6-8-21-9-7-12)22-17-13-2-1-3-15(13)23-18(20)24-17;17-11-7-9(1-2-12(11)26-10-3-5-23-6-4-10)15(22)8-13(16(18,19)20)24-14(21)25-15/h4-10H,1-3H2,(H3,20,22,23,24);1-8H,22H2,(H3,21,24,25)
InChIKeyHDPRBEUYQAVEPB-UHFFFAOYSA-N
MW736.80 g/mol
LogP6.82
Rot. Bonds7

About 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (PubChem CID 158447914) has the molecular formula C34H29F5N10S2 and a molecular weight of 736.80 g/mol. Its IUPAC name is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
PubChem CID158447914
Molecular FormulaC34H29F5N10S2
Molecular Weight736.80 g/mol
Exact Mass736.19
IUPAC Name4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(c2ccc(Sc3ccncc3)c(F)c2)C=C(C(F)(F)F)N1.Nc1nc2c(c(Nc3ccc(Sc4ccncc4)c(F)c3)n1)CCC2
InChIInChI=1S/C18H16FN5S.C16H13F4N5S/c19-14-10-11(4-5-16(14)25-12-6-8-21-9-7-12)22-17-13-2-1-3-15(13)23-18(20)24-17;17-11-7-9(1-2-12(11)26-10-3-5-23-6-4-10)15(22)8-13(16(18,19)20)24-14(21)25-15/h4-10H,1-3H2,(H3,20,22,23,24);1-8H,22H2,(H3,21,24,25)
InChIKeyHDPRBEUYQAVEPB-UHFFFAOYSA-N
XLogP6.82
TPSA166.04 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.80
LogP ≤ 56.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972768
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 22324316
6-(2-methyl-3-pyridinyl)-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 172458756
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 10126444
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
CID 10150126
6-(2,3-dihydroindol-1-yl)-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
CID 10151224
4-N-(3,5-difluoro-4-pyridin-4-ylsulfanylphenyl)-6-pyridin-4-ylpyrimidine-2,4-diamine
CID 10237801
7-phenyl-N-(4-pyridin-4-ylsulfanylphenyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 11363256
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-quinolin-6-ylpyrimidine-2,4-diamine
CID 11575811
6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
CID 12114251
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 20819956
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 20819957

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (CID 158447914) is 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is NC1=NC(N)(c2ccc(Sc3ccncc3)c(F)c2)C=C(C(F)(F)F)N1.Nc1nc2c(c(Nc3ccc(Sc4ccncc4)c(F)c3)n1)CCC2.
What is the InChIKey of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is HDPRBEUYQAVEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5S.C16H13F4N5S/c19-14-10-11(4-5-16(14)25-12-6-8-21-9-7-12)22-17-13-2-1-3-15(13)23-18(20)24-17;17-11-7-9(1-2-12(11)26-10-3-5-23-6-4-10)15(22)8-13(16(18,19)20)24-14(21)25-15/h4-10H,1-3H2,(H3,20,22,23,24);1-8H,22H2,(H3,21,24,25).
What are the key properties of 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 736.80 g/mol, XLogP of 6.82, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine;4-(3-fluoro-4-pyridin-4-ylsulfanylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 158447914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).