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

C14H14BrFN8O — CID 16659682

IUPAC5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)[nH]n1
InChIInChI=1S/C14H14BrFN8O/c1-7(12-17-4-8(16)5-18-12)20-14-19-6-9(15)13(22-14)21-10-3-11(25-2)24-23-10/h3-7H,1-2H3,(H3,19,20,21,22,23,24)/t7-/m0/s1
InChIKeyWMZWKZSZFLNJAR-ZETCQYMHSA-N
MW409.22 g/mol
LogP2.82
Rot. Bonds6

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

5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 16659682) has the molecular formula C14H14BrFN8O and a molecular weight of 409.22 g/mol. Its IUPAC name is 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
PubChem CID16659682
Molecular FormulaC14H14BrFN8O
Molecular Weight409.22 g/mol
Exact Mass408.05
IUPAC Name5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)[nH]n1
InChIInChI=1S/C14H14BrFN8O/c1-7(12-17-4-8(16)5-18-12)20-14-19-6-9(15)13(22-14)21-10-3-11(25-2)24-23-10/h3-7H,1-2H3,(H3,19,20,21,22,23,24)/t7-/m0/s1
InChIKeyWMZWKZSZFLNJAR-ZETCQYMHSA-N
XLogP2.82
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (CID 16659682) is 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine is COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)[nH]n1.
What is the InChIKey of 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is WMZWKZSZFLNJAR-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H14BrFN8O/c1-7(12-17-4-8(16)5-18-12)20-14-19-6-9(15)13(22-14)21-10-3-11(25-2)24-23-10/h3-7H,1-2H3,(H3,19,20,21,22,23,24)/t7-/m0/s1.
What are the key properties of 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 409.22 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 16659682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).