5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid

C27H35N5O5 — CID 10369044

IUPAC5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid
SMILESCOc1ccc(C(CCC2CCN(C(=O)c3cccc(NC4=NCC(O)CN4)c3)CC2)CC(=O)O)cn1
InChIInChI=1S/C27H35N5O5/c1-37-24-8-7-21(15-28-24)19(14-25(34)35)6-5-18-9-11-32(12-10-18)26(36)20-3-2-4-22(13-20)31-27-29-16-23(33)17-30-27/h2-4,7-8,13,15,18-19,23,33H,5-6,9-12,14,16-17H2,1H3,(H,34,35)(H2,29,30,31)
InChIKeyZMKISGASWDFDCT-UHFFFAOYSA-N
MW509.61 g/mol
LogP2.71
Rot. Bonds9

About 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid

5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid (PubChem CID 10369044) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid.

Molecular Properties

Compound Name5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid
PubChem CID10369044
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Name5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid
SMILESCOc1ccc(C(CCC2CCN(C(=O)c3cccc(NC4=NCC(O)CN4)c3)CC2)CC(=O)O)cn1
InChIInChI=1S/C27H35N5O5/c1-37-24-8-7-21(15-28-24)19(14-25(34)35)6-5-18-9-11-32(12-10-18)26(36)20-3-2-4-22(13-20)31-27-29-16-23(33)17-30-27/h2-4,7-8,13,15,18-19,23,33H,5-6,9-12,14,16-17H2,1H3,(H,34,35)(H2,29,30,31)
InChIKeyZMKISGASWDFDCT-UHFFFAOYSA-N
XLogP2.71
TPSA136.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid?
The IUPAC name of 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid (CID 10369044) is 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid.
What is the SMILES notation for 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid?
The canonical SMILES for 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid is COc1ccc(C(CCC2CCN(C(=O)c3cccc(NC4=NCC(O)CN4)c3)CC2)CC(=O)O)cn1.
What is the InChIKey of 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid?
The InChIKey is ZMKISGASWDFDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-37-24-8-7-21(15-28-24)19(14-25(34)35)6-5-18-9-11-32(12-10-18)26(36)20-3-2-4-22(13-20)31-27-29-16-23(33)17-30-27/h2-4,7-8,13,15,18-19,23,33H,5-6,9-12,14,16-17H2,1H3,(H,34,35)(H2,29,30,31).
What are the key properties of 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid?
5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid has a molecular weight of 509.61 g/mol, XLogP of 2.71, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-(6-methoxy-3-pyridinyl)pentanoic acid is sourced from PubChem (CID 10369044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).