methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride

C64H82ClN13O8 — CID 160953783

IUPACmethyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride
SMILESCOC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cccnc1.Cl.O=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cccnc1.O=C(O)c1cccc(NC2=NCCCN2)c1
InChIInChI=1S/C27H35N5O3.C26H33N5O3.C11H13N3O2.ClH/c1-35-25(33)18-21(23-6-3-12-28-19-23)9-8-20-10-15-32(16-11-20)26(34)22-5-2-7-24(17-22)31-27-29-13-4-14-30-27;32-24(33)17-20(22-5-2-11-27-18-22)8-7-19-9-14-31(15-10-19)25(34)21-4-1-6-23(16-21)30-26-28-12-3-13-29-26;15-10(16)8-3-1-4-9(7-8)14-11-12-5-2-6-13-11;/h2-3,5-7,12,17,19-21H,4,8-11,13-16,18H2,1H3,(H2,29,30,31);1-2,4-6,11,16,18-20H,3,7-10,12-15,17H2,(H,32,33)(H2,28,29,30);1,3-4,7H,2,5-6H2,(H,15,16)(H2,12,13,14);1H
InChIKeyQCFCIOIFYLCMGU-UHFFFAOYSA-N
MW1196.90 g/mol
LogP9.12
Rot. Bonds18

About methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride

methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride (PubChem CID 160953783) has the molecular formula C64H82ClN13O8 and a molecular weight of 1196.90 g/mol. Its IUPAC name is methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride.

Molecular Properties

Compound Namemethyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride
PubChem CID160953783
Molecular FormulaC64H82ClN13O8
Molecular Weight1196.90 g/mol
Exact Mass1195.61
IUPAC Namemethyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride
SMILESCOC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cccnc1.Cl.O=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cccnc1.O=C(O)c1cccc(NC2=NCCCN2)c1
InChIInChI=1S/C27H35N5O3.C26H33N5O3.C11H13N3O2.ClH/c1-35-25(33)18-21(23-6-3-12-28-19-23)9-8-20-10-15-32(16-11-20)26(34)22-5-2-7-24(17-22)31-27-29-13-4-14-30-27;32-24(33)17-20(22-5-2-11-27-18-22)8-7-19-9-14-31(15-10-19)25(34)21-4-1-6-23(16-21)30-26-28-12-3-13-29-26;15-10(16)8-3-1-4-9(7-8)14-11-12-5-2-6-13-11;/h2-3,5-7,12,17,19-21H,4,8-11,13-16,18H2,1H3,(H2,29,30,31);1-2,4-6,11,16,18-20H,3,7-10,12-15,17H2,(H,32,33)(H2,28,29,30);1,3-4,7H,2,5-6H2,(H,15,16)(H2,12,13,14);1H
InChIKeyQCFCIOIFYLCMGU-UHFFFAOYSA-N
XLogP9.12
TPSA276.56 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001196.90
LogP ≤ 59.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride with MolForge

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Related Compounds

5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid;5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 122456816
5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide;5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 122456821
5-[[4-[1-[4-Carbamoyl-1-[2-carboxy-4-[(4-methylbenzoyl)amino]phenyl]piperidin-4-yl]piperidin-3-yl]-2-fluorobenzoyl]amino]-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 155075258
Tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;methyl 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 158076676
2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepine-8-carboxylic acid;1-(5-amino-2-pyridinyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-4-carboxamide;tert-butyl N-[3-[[2-amino-8-[[6-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethylcarbamoyl]piperidin-1-yl]-3-pyridinyl]carbamoyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
CID 167672139
3-[[(3-Carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;methanol;4-(4-pyridin-4-ylphenyl)pyridine
CID 139146526
3-[[(3-Carboxyphenyl)-methylcarbamoyl]-methylamino]benzoic acid;4-(4-pyridin-4-ylphenyl)pyridine
CID 139146527
3-Quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid
CID 10006661
5-[1-[3-[(5-Hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanoic acid
CID 10050795
3-Pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid
CID 10479539
4-[3-[3-(2-Carboxybenzoylamino)phenyl]phenyl]-2-(3-pyridylmethyl)-3-oxo-3,4-dihydropyrido[2,3-b]pyrazine
CID 22724277
Methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate
CID 42605882

Frequently Asked Questions

What is the IUPAC name of methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride?
The IUPAC name of methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride (CID 160953783) is methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride.
What is the SMILES notation for methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride?
The canonical SMILES for methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride is COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cccnc1.Cl.O=C(O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cccnc1.O=C(O)c1cccc(NC2=NCCCN2)c1.
What is the InChIKey of methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride?
The InChIKey is QCFCIOIFYLCMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3.C26H33N5O3.C11H13N3O2.ClH/c1-35-25(33)18-21(23-6-3-12-28-19-23)9-8-20-10-15-32(16-11-20)26(34)22-5-2-7-24(17-22)31-27-29-13-4-14-30-27;32-24(33)17-20(22-5-2-11-27-18-22)8-7-19-9-14-31(15-10-19)25(34)21-4-1-6-23(16-21)30-26-28-12-3-13-29-26;15-10(16)8-3-1-4-9(7-8)14-11-12-5-2-6-13-11;/h2-3,5-7,12,17,19-21H,4,8-11,13-16,18H2,1H3,(H2,29,30,31);1-2,4-6,11,16,18-20H,3,7-10,12-15,17H2,(H,32,33)(H2,28,29,30);1,3-4,7H,2,5-6H2,(H,15,16)(H2,12,13,14);1H.
What are the key properties of methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride?
methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride has a molecular weight of 1196.90 g/mol, XLogP of 9.12, 18 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;hydrochloride is sourced from PubChem (CID 160953783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).