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

C15H13ClF4N8O — CID 66624736

IUPAC5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Cl)c(Nc2cc(OCC(F)(F)F)n[nH]2)n1)c1ncc(F)cn1
InChIInChI=1S/C15H13ClF4N8O/c1-7(12-21-3-8(17)4-22-12)24-14-23-5-9(16)13(26-14)25-10-2-11(28-27-10)29-6-15(18,19)20/h2-5,7H,6H2,1H3,(H3,23,24,25,26,27,28)/t7-/m0/s1
InChIKeyKPBSZRVEQIMABX-ZETCQYMHSA-N
MW432.77 g/mol
LogP3.64
Rot. Bonds7

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

5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine (PubChem CID 66624736) has the molecular formula C15H13ClF4N8O and a molecular weight of 432.77 g/mol. Its IUPAC name is 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
PubChem CID66624736
Molecular FormulaC15H13ClF4N8O
Molecular Weight432.77 g/mol
Exact Mass432.08
IUPAC Name5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1ncc(Cl)c(Nc2cc(OCC(F)(F)F)n[nH]2)n1)c1ncc(F)cn1
InChIInChI=1S/C15H13ClF4N8O/c1-7(12-21-3-8(17)4-22-12)24-14-23-5-9(16)13(26-14)25-10-2-11(28-27-10)29-6-15(18,19)20/h2-5,7H,6H2,1H3,(H3,23,24,25,26,27,28)/t7-/m0/s1
InChIKeyKPBSZRVEQIMABX-ZETCQYMHSA-N
XLogP3.64
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.77
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine (CID 66624736) is 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine is C[C@H](Nc1ncc(Cl)c(Nc2cc(OCC(F)(F)F)n[nH]2)n1)c1ncc(F)cn1.
What is the InChIKey of 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is KPBSZRVEQIMABX-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H13ClF4N8O/c1-7(12-21-3-8(17)4-22-12)24-14-23-5-9(16)13(26-14)25-10-2-11(28-27-10)29-6-15(18,19)20/h2-5,7H,6H2,1H3,(H3,23,24,25,26,27,28)/t7-/m0/s1.
What are the key properties of 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine?
5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 432.77 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-[3-(2,2,2-trifluoroethoxy)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 66624736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).