4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine

C29H34FN7S — CID 143736217

IUPAC4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine
SMILESC=S(c1ccc(Nc2nccc(Nc3ccc(F)c(C)c3)n2)cc1)N1CCC(CNCc2cccn2C)C1
InChIInChI=1S/C29H34FN7S/c1-21-17-24(8-11-27(21)30)33-28-12-14-32-29(35-28)34-23-6-9-26(10-7-23)38(3)37-16-13-22(20-37)18-31-19-25-5-4-15-36(25)2/h4-12,14-15,17,22,31H,3,13,16,18-20H2,1-2H3,(H2,32,33,34,35)
InChIKeyDGPMMQOKBVRASU-UHFFFAOYSA-N
MW531.71 g/mol
LogP5.84
Rot. Bonds10

About 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine

4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 143736217) has the molecular formula C29H34FN7S and a molecular weight of 531.71 g/mol. Its IUPAC name is 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine
PubChem CID143736217
Molecular FormulaC29H34FN7S
Molecular Weight531.71 g/mol
Exact Mass531.26
IUPAC Name4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine
SMILESC=S(c1ccc(Nc2nccc(Nc3ccc(F)c(C)c3)n2)cc1)N1CCC(CNCc2cccn2C)C1
InChIInChI=1S/C29H34FN7S/c1-21-17-24(8-11-27(21)30)33-28-12-14-32-29(35-28)34-23-6-9-26(10-7-23)38(3)37-16-13-22(20-37)18-31-19-25-5-4-15-36(25)2/h4-12,14-15,17,22,31H,3,13,16,18-20H2,1-2H3,(H2,32,33,34,35)
InChIKeyDGPMMQOKBVRASU-UHFFFAOYSA-N
XLogP5.84
TPSA70.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.71
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine (CID 143736217) is 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine is C=S(c1ccc(Nc2nccc(Nc3ccc(F)c(C)c3)n2)cc1)N1CCC(CNCc2cccn2C)C1.
What is the InChIKey of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is DGPMMQOKBVRASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7S/c1-21-17-24(8-11-27(21)30)33-28-12-14-32-29(35-28)34-23-6-9-26(10-7-23)38(3)37-16-13-22(20-37)18-31-19-25-5-4-15-36(25)2/h4-12,14-15,17,22,31H,3,13,16,18-20H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine?
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 531.71 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[methylidene-[3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143736217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).