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

C18H18BrFN6 — CID 11212221

IUPAC5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C18H18BrFN6/c1-10(11-4-6-13(20)7-5-11)22-18-21-9-14(19)17(24-18)23-16-8-15(25-26-16)12-2-3-12/h4-10,12H,2-3H2,1H3,(H3,21,22,23,24,25,26)/t10-/m0/s1
InChIKeyBJULBAQIZYUYFI-JTQLQIEISA-N
MW417.29 g/mol
LogP4.90
Rot. Bonds6

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

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 11212221) has the molecular formula C18H18BrFN6 and a molecular weight of 417.29 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID11212221
Molecular FormulaC18H18BrFN6
Molecular Weight417.29 g/mol
Exact Mass416.08
IUPAC Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1
InChIInChI=1S/C18H18BrFN6/c1-10(11-4-6-13(20)7-5-11)22-18-21-9-14(19)17(24-18)23-16-8-15(25-26-16)12-2-3-12/h4-10,12H,2-3H2,1H3,(H3,21,22,23,24,25,26)/t10-/m0/s1
InChIKeyBJULBAQIZYUYFI-JTQLQIEISA-N
XLogP4.90
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine (CID 11212221) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine is C[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1.
What is the InChIKey of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is BJULBAQIZYUYFI-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18BrFN6/c1-10(11-4-6-13(20)7-5-11)22-18-21-9-14(19)17(24-18)23-16-8-15(25-26-16)12-2-3-12/h4-10,12H,2-3H2,1H3,(H3,21,22,23,24,25,26)/t10-/m0/s1.
What are the key properties of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 417.29 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11212221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).