2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

C15H14F4N8O — CID 16659839

IUPAC2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2cc(C(F)(F)F)nc(N[C@@H](C)c3ncc(F)cn3)n2)[nH]n1
InChIInChI=1S/C15H14F4N8O/c1-7(13-20-5-8(16)6-21-13)22-14-23-9(15(17,18)19)3-10(25-14)24-11-4-12(28-2)27-26-11/h3-7H,1-2H3,(H3,22,23,24,25,26,27)/t7-/m0/s1
InChIKeySTVBAXGQIUHODH-ZETCQYMHSA-N
MW398.32 g/mol
LogP3.07
Rot. Bonds6

About 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 16659839) has the molecular formula C15H14F4N8O and a molecular weight of 398.32 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID16659839
Molecular FormulaC15H14F4N8O
Molecular Weight398.32 g/mol
Exact Mass398.12
IUPAC Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2cc(C(F)(F)F)nc(N[C@@H](C)c3ncc(F)cn3)n2)[nH]n1
InChIInChI=1S/C15H14F4N8O/c1-7(13-20-5-8(16)6-21-13)22-14-23-9(15(17,18)19)3-10(25-14)24-11-4-12(28-2)27-26-11/h3-7H,1-2H3,(H3,22,23,24,25,26,27)/t7-/m0/s1
InChIKeySTVBAXGQIUHODH-ZETCQYMHSA-N
XLogP3.07
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 16659839) is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(Nc2cc(C(F)(F)F)nc(N[C@@H](C)c3ncc(F)cn3)n2)[nH]n1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is STVBAXGQIUHODH-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H14F4N8O/c1-7(13-20-5-8(16)6-21-13)22-14-23-9(15(17,18)19)3-10(25-14)24-11-4-12(28-2)27-26-11/h3-7H,1-2H3,(H3,22,23,24,25,26,27)/t7-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 398.32 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-methoxy-1H-pyrazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 16659839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).