1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol

C27H30ClFN6O — CID 69043492

IUPAC1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol
SMILESC[C@H](Nc1ncc(F)c(-c2cnc3c(Cl)cccn23)n1)c1ccc(C(O)CNC2(C)CCCC2)cc1
InChIInChI=1S/C27H30ClFN6O/c1-17(18-7-9-19(10-8-18)23(36)16-32-27(2)11-3-4-12-27)33-26-31-14-21(29)24(34-26)22-15-30-25-20(28)6-5-13-35(22)25/h5-10,13-15,17,23,32,36H,3-4,11-12,16H2,1-2H3,(H,31,33,34)/t17-,23?/m0/s1
InChIKeyWDFFVPCBNDASOH-NVHKAFQKSA-N
MW509.03 g/mol
LogP5.71
Rot. Bonds8

About 1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol

1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol (PubChem CID 69043492) has the molecular formula C27H30ClFN6O and a molecular weight of 509.03 g/mol. Its IUPAC name is 1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol.

Molecular Properties

Compound Name1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol
PubChem CID69043492
Molecular FormulaC27H30ClFN6O
Molecular Weight509.03 g/mol
Exact Mass508.22
IUPAC Name1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol
SMILESC[C@H](Nc1ncc(F)c(-c2cnc3c(Cl)cccn23)n1)c1ccc(C(O)CNC2(C)CCCC2)cc1
InChIInChI=1S/C27H30ClFN6O/c1-17(18-7-9-19(10-8-18)23(36)16-32-27(2)11-3-4-12-27)33-26-31-14-21(29)24(34-26)22-15-30-25-20(28)6-5-13-35(22)25/h5-10,13-15,17,23,32,36H,3-4,11-12,16H2,1-2H3,(H,31,33,34)/t17-,23?/m0/s1
InChIKeyWDFFVPCBNDASOH-NVHKAFQKSA-N
XLogP5.71
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.03
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol with MolForge

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Related Compounds

CID 53250611
CID 53250611
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CID 44231745
CID 44231745
CID 44231857
CID 44231857
CID 44410563
CID 44410563
CID 67046247
CID 67046247
CID 73347509
CID 73347509
CID 44458818
CID 44458818
CID 90644773
CID 90644773
CID 24856089
CID 24856089
CID 44231980
CID 44231980
CID 44231981
CID 44231981

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol?
The IUPAC name of 1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol (CID 69043492) is 1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol.
What is the SMILES notation for 1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol?
The canonical SMILES for 1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol is C[C@H](Nc1ncc(F)c(-c2cnc3c(Cl)cccn23)n1)c1ccc(C(O)CNC2(C)CCCC2)cc1.
What is the InChIKey of 1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol?
The InChIKey is WDFFVPCBNDASOH-NVHKAFQKSA-N. The full InChI is InChI=1S/C27H30ClFN6O/c1-17(18-7-9-19(10-8-18)23(36)16-32-27(2)11-3-4-12-27)33-26-31-14-21(29)24(34-26)22-15-30-25-20(28)6-5-13-35(22)25/h5-10,13-15,17,23,32,36H,3-4,11-12,16H2,1-2H3,(H,31,33,34)/t17-,23?/m0/s1.
What are the key properties of 1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol?
1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol has a molecular weight of 509.03 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-[[4-(8-chloroimidazo[1,2-a]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]ethyl]phenyl]-2-[(1-methylcyclopentyl)amino]ethanol is sourced from PubChem (CID 69043492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).