[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid

C26H25ClFN5O3 — CID 126532152

IUPAC[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(C)c2cc(NC(=O)O)ccc2F)c1Cl
InChIInChI=1S/C26H25ClFN5O3/c1-13(18-10-17(33-25(34)35)6-7-20(18)28)32-23-19-9-15(5-8-21(19)31-14(2)22(23)27)16-11-29-24(30-12-16)26(3,4)36/h5-13,33,36H,1-4H3,(H,31,32)(H,34,35)
InChIKeyBVKAQTMPIRJDFY-UHFFFAOYSA-N
MW509.97 g/mol
LogP6.28
Rot. Bonds6

About [3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid

[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid (PubChem CID 126532152) has the molecular formula C26H25ClFN5O3 and a molecular weight of 509.97 g/mol. Its IUPAC name is [3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid.

Molecular Properties

Compound Name[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid
PubChem CID126532152
Molecular FormulaC26H25ClFN5O3
Molecular Weight509.97 g/mol
Exact Mass509.16
IUPAC Name[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(C)c2cc(NC(=O)O)ccc2F)c1Cl
InChIInChI=1S/C26H25ClFN5O3/c1-13(18-10-17(33-25(34)35)6-7-20(18)28)32-23-19-9-15(5-8-21(19)31-14(2)22(23)27)16-11-29-24(30-12-16)26(3,4)36/h5-13,33,36H,1-4H3,(H,31,32)(H,34,35)
InChIKeyBVKAQTMPIRJDFY-UHFFFAOYSA-N
XLogP6.28
TPSA120.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid?
The IUPAC name of [3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid (CID 126532152) is [3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid.
What is the SMILES notation for [3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid?
The canonical SMILES for [3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid is Cc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(NC(C)c2cc(NC(=O)O)ccc2F)c1Cl.
What is the InChIKey of [3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid?
The InChIKey is BVKAQTMPIRJDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c1-13(18-10-17(33-25(34)35)6-7-20(18)28)32-23-19-9-15(5-8-21(19)31-14(2)22(23)27)16-11-29-24(30-12-16)26(3,4)36/h5-13,33,36H,1-4H3,(H,31,32)(H,34,35).
What are the key properties of [3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid?
[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid has a molecular weight of 509.97 g/mol, XLogP of 6.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid is sourced from PubChem (CID 126532152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).