N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide

C30H35N7O3 — CID 25255953

IUPACN-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)Nc1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C30H35N7O3/c38-25-6-4-5-23(19-25)27-28-29(34-30(33-27)36-15-17-40-18-16-36)37(21-31-28)20-22-7-9-24(10-8-22)32-26(39)11-14-35-12-2-1-3-13-35/h4-10,19,21,38H,1-3,11-18,20H2,(H,32,39)
InChIKeyVGPSPTWOOCYEHG-UHFFFAOYSA-N
MW541.66 g/mol
LogP3.90
Rot. Bonds8

About N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide

N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide (PubChem CID 25255953) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide
PubChem CID25255953
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC NameN-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)Nc1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C30H35N7O3/c38-25-6-4-5-23(19-25)27-28-29(34-30(33-27)36-15-17-40-18-16-36)37(21-31-28)20-22-7-9-24(10-8-22)32-26(39)11-14-35-12-2-1-3-13-35/h4-10,19,21,38H,1-3,11-18,20H2,(H,32,39)
InChIKeyVGPSPTWOOCYEHG-UHFFFAOYSA-N
XLogP3.90
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide (CID 25255953) is N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide is O=C(CCN1CCCCC1)Nc1ccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)cc1.
What is the InChIKey of N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide?
The InChIKey is VGPSPTWOOCYEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c38-25-6-4-5-23(19-25)27-28-29(34-30(33-27)36-15-17-40-18-16-36)37(21-31-28)20-22-7-9-24(10-8-22)32-26(39)11-14-35-12-2-1-3-13-35/h4-10,19,21,38H,1-3,11-18,20H2,(H,32,39).
What are the key properties of N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide?
N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide has a molecular weight of 541.66 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]phenyl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 25255953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).