2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile

C27H31FN6OS — CID 172809631

IUPAC2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(C2CCOCC2)c(C#N)s1)c1cc(C2CC2)nc2c(F)cc(N3CCNCC3)cc12
InChIInChI=1S/C27H31FN6OS/c1-2-34(27-32-25(24(16-29)36-27)18-5-11-35-12-6-18)23-15-22(17-3-4-17)31-26-20(23)13-19(14-21(26)28)33-9-7-30-8-10-33/h13-15,17-18,30H,2-12H2,1H3
InChIKeyRZLIDJVXUDCHOJ-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.04
Rot. Bonds6

About 2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile

2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile (PubChem CID 172809631) has the molecular formula C27H31FN6OS and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile
PubChem CID172809631
Molecular FormulaC27H31FN6OS
Molecular Weight506.65 g/mol
Exact Mass506.23
IUPAC Name2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(C2CCOCC2)c(C#N)s1)c1cc(C2CC2)nc2c(F)cc(N3CCNCC3)cc12
InChIInChI=1S/C27H31FN6OS/c1-2-34(27-32-25(24(16-29)36-27)18-5-11-35-12-6-18)23-15-22(17-3-4-17)31-26-20(23)13-19(14-21(26)28)33-9-7-30-8-10-33/h13-15,17-18,30H,2-12H2,1H3
InChIKeyRZLIDJVXUDCHOJ-UHFFFAOYSA-N
XLogP5.04
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile (CID 172809631) is 2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile is CCN(c1nc(C2CCOCC2)c(C#N)s1)c1cc(C2CC2)nc2c(F)cc(N3CCNCC3)cc12.
What is the InChIKey of 2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile?
The InChIKey is RZLIDJVXUDCHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6OS/c1-2-34(27-32-25(24(16-29)36-27)18-5-11-35-12-6-18)23-15-22(17-3-4-17)31-26-20(23)13-19(14-21(26)28)33-9-7-30-8-10-33/h13-15,17-18,30H,2-12H2,1H3.
What are the key properties of 2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile?
2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile has a molecular weight of 506.65 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-8-fluoro-6-piperazin-1-ylquinolin-4-yl)-ethylamino]-4-(oxan-4-yl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 172809631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).