bis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride

C52H43Cl3F2N14O4 — CID 157107137

IUPACbis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2nc3ccccc3[nH]2)c1.CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2nc3ccccc3[nH]2)c1.Cl
InChIInChI=1S/2C26H21ClFN7O2.ClH/c2*1-2-37-25(36)16-9-15(11-29-12-16)18-13-31-26(32-17-7-8-20(28)19(27)10-17)35-24(18)30-14-23-33-21-5-3-4-6-22(21)34-23;/h2*3-13H,2,14H2,1H3,(H,33,34)(H2,30,31,32,35);1H
InChIKeyBCHASKYGSOWMRF-UHFFFAOYSA-N
MW1072.36 g/mol
LogP11.90
Rot. Bonds16

About bis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride

bis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride (PubChem CID 157107137) has the molecular formula C52H43Cl3F2N14O4 and a molecular weight of 1072.36 g/mol. Its IUPAC name is bis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride.

Molecular Properties

Compound Namebis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride
PubChem CID157107137
Molecular FormulaC52H43Cl3F2N14O4
Molecular Weight1072.36 g/mol
Exact Mass1070.26
IUPAC Namebis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2nc3ccccc3[nH]2)c1.CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2nc3ccccc3[nH]2)c1.Cl
InChIInChI=1S/2C26H21ClFN7O2.ClH/c2*1-2-37-25(36)16-9-15(11-29-12-16)18-13-31-26(32-17-7-8-20(28)19(27)10-17)35-24(18)30-14-23-33-21-5-3-4-6-22(21)34-23;/h2*3-13H,2,14H2,1H3,(H,33,34)(H2,30,31,32,35);1H
InChIKeyBCHASKYGSOWMRF-UHFFFAOYSA-N
XLogP11.90
TPSA235.42 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001072.36
LogP ≤ 511.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Related Compounds

1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[furo[3,4-b]pyridine-7,4'-piperidine]-5-one
CID 56603413
1'-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]spiro[furo[3,4-c]pyridine-3,4'-piperidine]-1-one
CID 56603464
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(2-imidazol-1-ylethylamino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274099
ethyl 5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274100
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353262
ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353410
5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353694
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59353769
5-[4-[3-(1H-benzimidazol-2-yl)propylamino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354027
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[(3-methylimidazol-4-yl)methylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354050
Ethyl 5-(2-[(3-chloro-4-fluorophenyl)amino]-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrimidin-5-yl)pyridine-3-carboxylate
CID 59354146
Ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354235

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride?
The IUPAC name of bis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride (CID 157107137) is bis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride.
What is the SMILES notation for bis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride?
The canonical SMILES for bis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2nc3ccccc3[nH]2)c1.CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2nc3ccccc3[nH]2)c1.Cl.
What is the InChIKey of bis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride?
The InChIKey is BCHASKYGSOWMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H21ClFN7O2.ClH/c2*1-2-37-25(36)16-9-15(11-29-12-16)18-13-31-26(32-17-7-8-20(28)19(27)10-17)35-24(18)30-14-23-33-21-5-3-4-6-22(21)34-23;/h2*3-13H,2,14H2,1H3,(H,33,34)(H2,30,31,32,35);1H.
What are the key properties of bis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride?
bis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride has a molecular weight of 1072.36 g/mol, XLogP of 11.90, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 5-[4-(1H-benzimidazol-2-ylmethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate);hydrochloride is sourced from PubChem (CID 157107137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).