1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone

C25H30ClN5O2 — CID 135300174

IUPAC1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(C(C)Nc2c(Cl)cnc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)C1
InChIInChI=1S/C25H30ClN5O2/c1-15(18-6-5-9-31(14-18)16(2)32)30-23-20-10-17(7-8-22(20)27-13-21(23)26)19-11-28-24(29-12-19)25(3,4)33/h7-8,10-13,15,18,33H,5-6,9,14H2,1-4H3,(H,27,30)
InChIKeyREBCYRDZGNUGEW-UHFFFAOYSA-N
MW468.00 g/mol
LogP4.63
Rot. Bonds5

About 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone

1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone (PubChem CID 135300174) has the molecular formula C25H30ClN5O2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone
PubChem CID135300174
Molecular FormulaC25H30ClN5O2
Molecular Weight468.00 g/mol
Exact Mass467.21
IUPAC Name1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(C(C)Nc2c(Cl)cnc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)C1
InChIInChI=1S/C25H30ClN5O2/c1-15(18-6-5-9-31(14-18)16(2)32)30-23-20-10-17(7-8-22(20)27-13-21(23)26)19-11-28-24(29-12-19)25(3,4)33/h7-8,10-13,15,18,33H,5-6,9,14H2,1-4H3,(H,27,30)
InChIKeyREBCYRDZGNUGEW-UHFFFAOYSA-N
XLogP4.63
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone (CID 135300174) is 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(C(C)Nc2c(Cl)cnc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)C1.
What is the InChIKey of 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone?
The InChIKey is REBCYRDZGNUGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2/c1-15(18-6-5-9-31(14-18)16(2)32)30-23-20-10-17(7-8-22(20)27-13-21(23)26)19-11-28-24(29-12-19)25(3,4)33/h7-8,10-13,15,18,33H,5-6,9,14H2,1-4H3,(H,27,30).
What are the key properties of 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone?
1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone has a molecular weight of 468.00 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 135300174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).