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

C16H18BrFN8O — CID 68607981

IUPAC5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)[nH]n1
InChIInChI=1S/C16H18BrFN8O/c1-8(2)27-13-4-12(25-26-13)23-15-11(17)7-21-16(24-15)22-9(3)14-19-5-10(18)6-20-14/h4-9H,1-3H3,(H3,21,22,23,24,25,26)/t9-/m0/s1
InChIKeyVMLCOVOVFOXZMU-VIFPVBQESA-N
MW437.28 g/mol
LogP3.60
Rot. Bonds7

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

5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 68607981) has the molecular formula C16H18BrFN8O and a molecular weight of 437.28 g/mol. Its IUPAC name is 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-propan-2-yloxy-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-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
PubChem CID68607981
Molecular FormulaC16H18BrFN8O
Molecular Weight437.28 g/mol
Exact Mass436.08
IUPAC Name5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)[nH]n1
InChIInChI=1S/C16H18BrFN8O/c1-8(2)27-13-4-12(25-26-13)23-15-11(17)7-21-16(24-15)22-9(3)14-19-5-10(18)6-20-14/h4-9H,1-3H3,(H3,21,22,23,24,25,26)/t9-/m0/s1
InChIKeyVMLCOVOVFOXZMU-VIFPVBQESA-N
XLogP3.60
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-propan-2-yloxy-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-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine (CID 68607981) is 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-propan-2-yloxy-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-propan-2-yloxy-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-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine is CC(C)Oc1cc(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-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is VMLCOVOVFOXZMU-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18BrFN8O/c1-8(2)27-13-4-12(25-26-13)23-15-11(17)7-21-16(24-15)22-9(3)14-19-5-10(18)6-20-14/h4-9H,1-3H3,(H3,21,22,23,24,25,26)/t9-/m0/s1.
What are the key properties of 5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 437.28 g/mol, XLogP of 3.60, 7 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-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68607981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).