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

C17H17BrFN7 — CID 11957745

IUPAC5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cn1
InChIInChI=1S/C17H17BrFN7/c1-9(13-5-4-11(19)7-20-13)22-17-21-8-12(18)16(24-17)23-15-6-14(25-26-15)10-2-3-10/h4-10H,2-3H2,1H3,(H3,21,22,23,24,25,26)/t9-/m0/s1
InChIKeyJHQUDJVAGDHNHY-VIFPVBQESA-N
MW418.27 g/mol
LogP4.29
Rot. Bonds6

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

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 11957745) has the molecular formula C17H17BrFN7 and a molecular weight of 418.27 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrimidine-2,4-diamine
PubChem CID11957745
Molecular FormulaC17H17BrFN7
Molecular Weight418.27 g/mol
Exact Mass417.07
IUPAC Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cn1
InChIInChI=1S/C17H17BrFN7/c1-9(13-5-4-11(19)7-20-13)22-17-21-8-12(18)16(24-17)23-15-6-14(25-26-15)10-2-3-10/h4-10H,2-3H2,1H3,(H3,21,22,23,24,25,26)/t9-/m0/s1
InChIKeyJHQUDJVAGDHNHY-VIFPVBQESA-N
XLogP4.29
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(5-fluoro-2-pyridinyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrimidine-2,4-diamine (CID 11957745) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)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-(5-fluoro-2-pyridinyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrimidine-2,4-diamine is C[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cn1.
What is the InChIKey of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is JHQUDJVAGDHNHY-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17BrFN7/c1-9(13-5-4-11(19)7-20-13)22-17-21-8-12(18)16(24-17)23-15-6-14(25-26-15)10-2-3-10/h4-10H,2-3H2,1H3,(H3,21,22,23,24,25,26)/t9-/m0/s1.
What are the key properties of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 418.27 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(5-fluoro-2-pyridinyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11957745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).