6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine

C24H31F3N4 — CID 166776031

IUPAC6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine
SMILESCCCC1(CNc2ncnc(N3CCC[C@@H]3c3ccc(C(C)(F)F)cc3)c2F)CCC1
InChIInChI=1S/C24H31F3N4/c1-3-11-24(12-5-13-24)15-28-21-20(25)22(30-16-29-21)31-14-4-6-19(31)17-7-9-18(10-8-17)23(2,26)27/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,28,29,30)/t19-/m1/s1
InChIKeyMSGMTULCDLUPOD-LJQANCHMSA-N
MW432.53 g/mol
LogP6.45
Rot. Bonds8

About 6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine

6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine (PubChem CID 166776031) has the molecular formula C24H31F3N4 and a molecular weight of 432.53 g/mol. Its IUPAC name is 6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine
PubChem CID166776031
Molecular FormulaC24H31F3N4
Molecular Weight432.53 g/mol
Exact Mass432.25
IUPAC Name6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine
SMILESCCCC1(CNc2ncnc(N3CCC[C@@H]3c3ccc(C(C)(F)F)cc3)c2F)CCC1
InChIInChI=1S/C24H31F3N4/c1-3-11-24(12-5-13-24)15-28-21-20(25)22(30-16-29-21)31-14-4-6-19(31)17-7-9-18(10-8-17)23(2,26)27/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,28,29,30)/t19-/m1/s1
InChIKeyMSGMTULCDLUPOD-LJQANCHMSA-N
XLogP6.45
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
CID 166776040
5-fluoro-N-[(4-methylcyclohexyl)methyl]-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166769432
5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166776103
N-(cyclopentylmethyl)-6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]thiane 1,1-dioxide;5-fluoro-N-[(3-methyloxolan-3-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(4-propyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 161385705
4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine
CID 160656842
6-[2-(4-ethylphenyl)pyrrolidin-1-yl]-5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine
CID 166776000
1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 166776059
1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one
CID 157287845
N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine
CID 166776075
methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate
CID 156515448
4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine
CID 157277590
2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol
CID 166776115

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine (CID 166776031) is 6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine is CCCC1(CNc2ncnc(N3CCC[C@@H]3c3ccc(C(C)(F)F)cc3)c2F)CCC1.
What is the InChIKey of 6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine?
The InChIKey is MSGMTULCDLUPOD-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31F3N4/c1-3-11-24(12-5-13-24)15-28-21-20(25)22(30-16-29-21)31-14-4-6-19(31)17-7-9-18(10-8-17)23(2,26)27/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,28,29,30)/t19-/m1/s1.
What are the key properties of 6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine?
6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine has a molecular weight of 432.53 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 166776031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).