5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

C24H30F4N6 — CID 177358773

IUPAC5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3C(F)(F)F)c(F)c(N[C@H]3CCC(C)(C)NC3)nc12
InChIInChI=1S/C24H30F4N6/c1-14(2)17-13-31-34-21(17)33-20(32-16-9-10-23(3,4)30-12-16)19(25)22(34)29-11-15-7-5-6-8-18(15)24(26,27)28/h5-8,13-14,16,29-30H,9-12H2,1-4H3,(H,32,33)/t16-/m0/s1
InChIKeyODYVIZGNFFCKTL-INIZCTEOSA-N
MW478.54 g/mol
LogP5.57
Rot. Bonds6

About 5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 177358773) has the molecular formula C24H30F4N6 and a molecular weight of 478.54 g/mol. Its IUPAC name is 5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID177358773
Molecular FormulaC24H30F4N6
Molecular Weight478.54 g/mol
Exact Mass478.25
IUPAC Name5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)c1cnn2c(NCc3ccccc3C(F)(F)F)c(F)c(N[C@H]3CCC(C)(C)NC3)nc12
InChIInChI=1S/C24H30F4N6/c1-14(2)17-13-31-34-21(17)33-20(32-16-9-10-23(3,4)30-12-16)19(25)22(34)29-11-15-7-5-6-8-18(15)24(26,27)28/h5-8,13-14,16,29-30H,9-12H2,1-4H3,(H,32,33)/t16-/m0/s1
InChIKeyODYVIZGNFFCKTL-INIZCTEOSA-N
XLogP5.57
TPSA66.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 177358773) is 5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine is CC(C)c1cnn2c(NCc3ccccc3C(F)(F)F)c(F)c(N[C@H]3CCC(C)(C)NC3)nc12.
What is the InChIKey of 5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is ODYVIZGNFFCKTL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30F4N6/c1-14(2)17-13-31-34-21(17)33-20(32-16-9-10-23(3,4)30-12-16)19(25)22(34)29-11-15-7-5-6-8-18(15)24(26,27)28/h5-8,13-14,16,29-30H,9-12H2,1-4H3,(H,32,33)/t16-/m0/s1.
What are the key properties of 5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 478.54 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3S)-6,6-dimethylpiperidin-3-yl]-6-fluoro-3-propan-2-yl-7-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 177358773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).