methyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate

C30H29FN6O2 — CID 58824540

IUPACmethyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C30H29FN6O2/c1-20(22-7-5-4-6-8-22)33-30-32-15-13-25(34-30)29-28(23-9-11-24(31)12-10-23)35-26-17-21(14-16-37(26)29)18-36(2)19-27(38)39-3/h4-17,20H,18-19H2,1-3H3,(H,32,33,34)/t20-/m0/s1
InChIKeySNFHCHYJHTZABG-FQEVSTJZSA-N
MW524.60 g/mol
LogP5.38
Rot. Bonds9

About methyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate

methyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate (PubChem CID 58824540) has the molecular formula C30H29FN6O2 and a molecular weight of 524.60 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate
PubChem CID58824540
Molecular FormulaC30H29FN6O2
Molecular Weight524.60 g/mol
Exact Mass524.23
IUPAC Namemethyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C30H29FN6O2/c1-20(22-7-5-4-6-8-22)33-30-32-15-13-25(34-30)29-28(23-9-11-24(31)12-10-23)35-26-17-21(14-16-37(26)29)18-36(2)19-27(38)39-3/h4-17,20H,18-19H2,1-3H3,(H,32,33,34)/t20-/m0/s1
InChIKeySNFHCHYJHTZABG-FQEVSTJZSA-N
XLogP5.38
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate?
The IUPAC name of methyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate (CID 58824540) is methyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate is COC(=O)CN(C)Cc1ccn2c(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of methyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate?
The InChIKey is SNFHCHYJHTZABG-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H29FN6O2/c1-20(22-7-5-4-6-8-22)33-30-32-15-13-25(34-30)29-28(23-9-11-24(31)12-10-23)35-26-17-21(14-16-37(26)29)18-36(2)19-27(38)39-3/h4-17,20H,18-19H2,1-3H3,(H,32,33,34)/t20-/m0/s1.
What are the key properties of methyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate?
methyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate has a molecular weight of 524.60 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]acetate is sourced from PubChem (CID 58824540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).