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

C17H16BrFN6 — CID 24949398

IUPAC5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C17H16BrFN6/c18-13-9-21-17(20-8-10-1-5-12(19)6-2-10)23-16(13)22-15-7-14(24-25-15)11-3-4-11/h1-2,5-7,9,11H,3-4,8H2,(H3,20,21,22,23,24,25)
InChIKeySDNIEOMSMZTJNX-UHFFFAOYSA-N
MW403.26 g/mol
LogP4.33
Rot. Bonds6

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

5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 24949398) has the molecular formula C17H16BrFN6 and a molecular weight of 403.26 g/mol. Its IUPAC name is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID24949398
Molecular FormulaC17H16BrFN6
Molecular Weight403.26 g/mol
Exact Mass402.06
IUPAC Name5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESFc1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C17H16BrFN6/c18-13-9-21-17(20-8-10-1-5-12(19)6-2-10)23-16(13)22-15-7-14(24-25-15)11-3-4-11/h1-2,5-7,9,11H,3-4,8H2,(H3,20,21,22,23,24,25)
InChIKeySDNIEOMSMZTJNX-UHFFFAOYSA-N
XLogP4.33
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 54.33
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-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine (CID 24949398) is 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine is Fc1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is SDNIEOMSMZTJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN6/c18-13-9-21-17(20-8-10-1-5-12(19)6-2-10)23-16(13)22-15-7-14(24-25-15)11-3-4-11/h1-2,5-7,9,11H,3-4,8H2,(H3,20,21,22,23,24,25).
What are the key properties of 5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 403.26 g/mol, XLogP of 4.33, 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-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 24949398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).