3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile

C19H18F2N6 — CID 118882810

IUPAC3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile
SMILESN#Cc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](N)C4)n3)c2c1
InChIInChI=1S/C19H18F2N6/c20-15-5-10(7-22)4-13-14(8-24-17(13)15)18-25-9-16(21)19(27-18)26-12-3-1-2-11(23)6-12/h4-5,8-9,11-12,24H,1-3,6,23H2,(H,25,26,27)/t11-,12+/m1/s1
InChIKeyXSUAPKLFEJJNCA-NEPJUHHUSA-N
MW368.39 g/mol
LogP3.46
Rot. Bonds3

About 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile

3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile (PubChem CID 118882810) has the molecular formula C19H18F2N6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile
PubChem CID118882810
Molecular FormulaC19H18F2N6
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile
SMILESN#Cc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](N)C4)n3)c2c1
InChIInChI=1S/C19H18F2N6/c20-15-5-10(7-22)4-13-14(8-24-17(13)15)18-25-9-16(21)19(27-18)26-12-3-1-2-11(23)6-12/h4-5,8-9,11-12,24H,1-3,6,23H2,(H,25,26,27)/t11-,12+/m1/s1
InChIKeyXSUAPKLFEJJNCA-NEPJUHHUSA-N
XLogP3.46
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile (CID 118882810) is 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile is N#Cc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](N)C4)n3)c2c1.
What is the InChIKey of 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile?
The InChIKey is XSUAPKLFEJJNCA-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H18F2N6/c20-15-5-10(7-22)4-13-14(8-24-17(13)15)18-25-9-16(21)19(27-18)26-12-3-1-2-11(23)6-12/h4-5,8-9,11-12,24H,1-3,6,23H2,(H,25,26,27)/t11-,12+/m1/s1.
What are the key properties of 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile?
3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile has a molecular weight of 368.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile is sourced from PubChem (CID 118882810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).