2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C20H16F3N9 — CID 148951751

IUPAC2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H16F3N9/c1-10(28-18-14(8-24)17(25)29-19(26)30-18)16-13-5-4-11(20(21,22)23)7-15(13)32(31-16)12-3-2-6-27-9-12/h2-7,9-10H,1H3,(H5,25,26,28,29,30)/t10-/m0/s1
InChIKeyPQBYGMJCPPEJIO-JTQLQIEISA-N
MW439.41 g/mol
LogP3.44
Rot. Bonds4

About 2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 148951751) has the molecular formula C20H16F3N9 and a molecular weight of 439.41 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID148951751
Molecular FormulaC20H16F3N9
Molecular Weight439.41 g/mol
Exact Mass439.15
IUPAC Name2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H16F3N9/c1-10(28-18-14(8-24)17(25)29-19(26)30-18)16-13-5-4-11(20(21,22)23)7-15(13)32(31-16)12-3-2-6-27-9-12/h2-7,9-10H,1H3,(H5,25,26,28,29,30)/t10-/m0/s1
InChIKeyPQBYGMJCPPEJIO-JTQLQIEISA-N
XLogP3.44
TPSA144.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 148951751) is 2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is PQBYGMJCPPEJIO-JTQLQIEISA-N. The full InChI is InChI=1S/C20H16F3N9/c1-10(28-18-14(8-24)17(25)29-19(26)30-18)16-13-5-4-11(20(21,22)23)7-15(13)32(31-16)12-3-2-6-27-9-12/h2-7,9-10H,1H3,(H5,25,26,28,29,30)/t10-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 439.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[1-pyridin-3-yl-6-(trifluoromethyl)indazol-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 148951751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).