6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine

C18H18F2N6 — CID 68901132

IUPAC6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(N)c(F)c(-c2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C18H18F2N6/c1-9(10-4-6-12(19)7-5-10)22-18-23-16(15(20)17(21)24-18)14-8-13(25-26-14)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,25,26)(H3,21,22,23,24)/t9-/m0/s1
InChIKeyDVXWJRYDAMOTRJ-VIFPVBQESA-N
MW356.38 g/mol
LogP3.78
Rot. Bonds5

About 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine

6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 68901132) has the molecular formula C18H18F2N6 and a molecular weight of 356.38 g/mol. Its IUPAC name is 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID68901132
Molecular FormulaC18H18F2N6
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(N)c(F)c(-c2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C18H18F2N6/c1-9(10-4-6-12(19)7-5-10)22-18-23-16(15(20)17(21)24-18)14-8-13(25-26-14)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,25,26)(H3,21,22,23,24)/t9-/m0/s1
InChIKeyDVXWJRYDAMOTRJ-VIFPVBQESA-N
XLogP3.78
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine (CID 68901132) is 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine is C[C@H](Nc1nc(N)c(F)c(-c2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1.
What is the InChIKey of 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is DVXWJRYDAMOTRJ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H18F2N6/c1-9(10-4-6-12(19)7-5-10)22-18-23-16(15(20)17(21)24-18)14-8-13(25-26-14)11-2-3-11/h4-9,11H,2-3H2,1H3,(H,25,26)(H3,21,22,23,24)/t9-/m0/s1.
What are the key properties of 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 356.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 68901132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).