2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol

C27H26ClFN6O — CID 118658974

IUPAC2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol
SMILESOc1c(F)cc(-c2ccc3ncc(CC4CC4)c(Nc4cnc(N5CCNCC5)nc4)c3c2)cc1Cl
InChIInChI=1S/C27H26ClFN6O/c28-22-11-18(12-23(29)26(22)36)17-3-4-24-21(10-17)25(19(13-31-24)9-16-1-2-16)34-20-14-32-27(33-15-20)35-7-5-30-6-8-35/h3-4,10-16,30,36H,1-2,5-9H2,(H,31,34)
InChIKeySOEIILWVWRTSBL-UHFFFAOYSA-N
MW505.00 g/mol
LogP5.30
Rot. Bonds6

About 2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol

2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol (PubChem CID 118658974) has the molecular formula C27H26ClFN6O and a molecular weight of 505.00 g/mol. Its IUPAC name is 2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol.

Molecular Properties

Compound Name2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol
PubChem CID118658974
Molecular FormulaC27H26ClFN6O
Molecular Weight505.00 g/mol
Exact Mass504.18
IUPAC Name2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol
SMILESOc1c(F)cc(-c2ccc3ncc(CC4CC4)c(Nc4cnc(N5CCNCC5)nc4)c3c2)cc1Cl
InChIInChI=1S/C27H26ClFN6O/c28-22-11-18(12-23(29)26(22)36)17-3-4-24-21(10-17)25(19(13-31-24)9-16-1-2-16)34-20-14-32-27(33-15-20)35-7-5-30-6-8-35/h3-4,10-16,30,36H,1-2,5-9H2,(H,31,34)
InChIKeySOEIILWVWRTSBL-UHFFFAOYSA-N
XLogP5.30
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol?
The IUPAC name of 2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol (CID 118658974) is 2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol.
What is the SMILES notation for 2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol?
The canonical SMILES for 2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol is Oc1c(F)cc(-c2ccc3ncc(CC4CC4)c(Nc4cnc(N5CCNCC5)nc4)c3c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol?
The InChIKey is SOEIILWVWRTSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O/c28-22-11-18(12-23(29)26(22)36)17-3-4-24-21(10-17)25(19(13-31-24)9-16-1-2-16)34-20-14-32-27(33-15-20)35-7-5-30-6-8-35/h3-4,10-16,30,36H,1-2,5-9H2,(H,31,34).
What are the key properties of 2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol?
2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol has a molecular weight of 505.00 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(cyclopropylmethyl)-4-[(2-piperazin-1-ylpyrimidin-5-yl)amino]quinolin-6-yl]-6-fluorophenol is sourced from PubChem (CID 118658974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).