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

C27H35N5O3 — CID 42605882

IUPACmethyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate
SMILESCOC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cccnc1
InChIInChI=1S/C27H35N5O3/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/h2-3,5-7,12,17,19-21H,4,8-11,13-16,18H2,1H3,(H2,29,30,31)
InChIKeyYDGFQFKUHJDOSW-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.82
Rot. Bonds8

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

methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate (PubChem CID 42605882) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 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.

Molecular Properties

Compound Namemethyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate
PubChem CID42605882
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Namemethyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate
SMILESCOC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cccnc1
InChIInChI=1S/C27H35N5O3/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/h2-3,5-7,12,17,19-21H,4,8-11,13-16,18H2,1H3,(H2,29,30,31)
InChIKeyYDGFQFKUHJDOSW-UHFFFAOYSA-N
XLogP3.82
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate (CID 42605882) is methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate.
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?
The canonical SMILES for methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate is COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCCCN3)c2)CC1)c1cccnc1.
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?
The InChIKey is YDGFQFKUHJDOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/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/h2-3,5-7,12,17,19-21H,4,8-11,13-16,18H2,1H3,(H2,29,30,31).
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?
methyl 3-pyridin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate has a molecular weight of 477.61 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 42605882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).