[3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol

C33H35N7O2 — CID 46224766

IUPAC[3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(-c6ccncc6)cc5)CC4)c3n2)c1
InChIInChI=1S/C33H35N7O2/c41-22-25-2-1-3-28(20-25)31-36-32(39-16-18-42-19-17-39)30-33(37-31)40(23-35-30)29-10-14-38(15-11-29)21-24-4-6-26(7-5-24)27-8-12-34-13-9-27/h1-9,12-13,20,23,29,41H,10-11,14-19,21-22H2
InChIKeyIUQYTHJFTMSDAO-UHFFFAOYSA-N
MW561.69 g/mol
LogP4.72
Rot. Bonds7

About [3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol

[3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol (PubChem CID 46224766) has the molecular formula C33H35N7O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is [3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol
PubChem CID46224766
Molecular FormulaC33H35N7O2
Molecular Weight561.69 g/mol
Exact Mass561.29
IUPAC Name[3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(-c6ccncc6)cc5)CC4)c3n2)c1
InChIInChI=1S/C33H35N7O2/c41-22-25-2-1-3-28(20-25)31-36-32(39-16-18-42-19-17-39)30-33(37-31)40(23-35-30)29-10-14-38(15-11-29)21-24-4-6-26(7-5-24)27-8-12-34-13-9-27/h1-9,12-13,20,23,29,41H,10-11,14-19,21-22H2
InChIKeyIUQYTHJFTMSDAO-UHFFFAOYSA-N
XLogP4.72
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol?
The IUPAC name of [3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol (CID 46224766) is [3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol?
The canonical SMILES for [3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol is OCc1cccc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(-c6ccncc6)cc5)CC4)c3n2)c1.
What is the InChIKey of [3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol?
The InChIKey is IUQYTHJFTMSDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2/c41-22-25-2-1-3-28(20-25)31-36-32(39-16-18-42-19-17-39)30-33(37-31)40(23-35-30)29-10-14-38(15-11-29)21-24-4-6-26(7-5-24)27-8-12-34-13-9-27/h1-9,12-13,20,23,29,41H,10-11,14-19,21-22H2.
What are the key properties of [3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol?
[3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol has a molecular weight of 561.69 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-morpholin-4-yl-9-[1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]purin-2-yl]phenyl]methanol is sourced from PubChem (CID 46224766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).