2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H31ClF2N6O4 — CID 147325012

IUPAC2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2nc(OCc3ccc(Cl)cc3F)ncc2F)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCCO1
InChIInChI=1S/C30H31ClF2N6O4/c1-18-14-38(28-24(33)13-34-30(36-28)43-17-20-4-6-21(31)12-23(20)32)9-8-37(18)16-27-35-25-7-5-19(29(40)41)11-26(25)39(27)15-22-3-2-10-42-22/h4-7,11-13,18,22H,2-3,8-10,14-17H2,1H3,(H,40,41)/t18-,22-/m0/s1
InChIKeyDANUIAMZFZPJOY-AVRDEDQJSA-N
MW613.07 g/mol
LogP4.92
Rot. Bonds9

About 2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 147325012) has the molecular formula C30H31ClF2N6O4 and a molecular weight of 613.07 g/mol. Its IUPAC name is 2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID147325012
Molecular FormulaC30H31ClF2N6O4
Molecular Weight613.07 g/mol
Exact Mass612.21
IUPAC Name2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESC[C@H]1CN(c2nc(OCc3ccc(Cl)cc3F)ncc2F)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCCO1
InChIInChI=1S/C30H31ClF2N6O4/c1-18-14-38(28-24(33)13-34-30(36-28)43-17-20-4-6-21(31)12-23(20)32)9-8-37(18)16-27-35-25-7-5-19(29(40)41)11-26(25)39(27)15-22-3-2-10-42-22/h4-7,11-13,18,22H,2-3,8-10,14-17H2,1H3,(H,40,41)/t18-,22-/m0/s1
InChIKeyDANUIAMZFZPJOY-AVRDEDQJSA-N
XLogP4.92
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.07
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 147325012) is 2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@H]1CN(c2nc(OCc3ccc(Cl)cc3F)ncc2F)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCCO1.
What is the InChIKey of 2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is DANUIAMZFZPJOY-AVRDEDQJSA-N. The full InChI is InChI=1S/C30H31ClF2N6O4/c1-18-14-38(28-24(33)13-34-30(36-28)43-17-20-4-6-21(31)12-23(20)32)9-8-37(18)16-27-35-25-7-5-19(29(40)41)11-26(25)39(27)15-22-3-2-10-42-22/h4-7,11-13,18,22H,2-3,8-10,14-17H2,1H3,(H,40,41)/t18-,22-/m0/s1.
What are the key properties of 2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 613.07 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 147325012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).