8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile

C30H29Cl2FN10 — CID 134212184

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 134212184) has the molecular formula C30H29Cl2FN10 and a molecular weight of 619.54 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212184
• Molecular Formula: C30H29Cl2FN10
• Molecular Weight: 619.54 g/mol
• Exact Mass: 618.19
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: CCN1CCC(N2C=C(C(Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cncnc3)NN2)CC1
• InChI: InChI=1S/C30H29Cl2FN10/c1-2-42-7-5-22(6-8-42)43-16-27(40-41-43)29(19-13-35-17-36-14-19)39-21-9-23-28(38-20-3-4-26(33)24(31)10-20)18(12-34)15-37-30(23)25(32)11-21/h3-4,9-11,13-17,22,29,39-41H,2,5-8H2,1H3,(H,37,38)
• InChIKey: HGLAHCBYGICXLQ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 117.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile (CID 134212184) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile is CCN1CCC(N2C=C(C(Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cncnc3)NN2)CC1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile?

The InChIKey is HGLAHCBYGICXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2FN10/c1-2-42-7-5-22(6-8-42)43-16-27(40-41-43)29(19-13-35-17-36-14-19)39-21-9-23-28(38-20-3-4-26(33)24(31)10-20)18(12-34)15-37-30(23)25(32)11-21/h3-4,9-11,13-17,22,29,39-41H,2,5-8H2,1H3,(H,37,38).

What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 619.54 g/mol, XLogP of 5.89, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyrimidin-5-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).