N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide

C29H32N6O4 — CID 175036465

IUPACN-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2nc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)cc1
InChIInChI=1S/C29H32N6O4/c1-18-15-21(5-10-24(18)28(36)32-20-3-4-20)35-17-31-25-26(30-16-19-11-13-38-14-12-19)33-29(34-27(25)35)39-23-8-6-22(37-2)7-9-23/h5-10,15,17,19-20H,3-4,11-14,16H2,1-2H3,(H,32,36)(H,30,33,34)
InChIKeyYSYOFROXZHMZRR-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.66
Rot. Bonds9

About N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide

N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide (PubChem CID 175036465) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide
PubChem CID175036465
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC NameN-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2nc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)cc1
InChIInChI=1S/C29H32N6O4/c1-18-15-21(5-10-24(18)28(36)32-20-3-4-20)35-17-31-25-26(30-16-19-11-13-38-14-12-19)33-29(34-27(25)35)39-23-8-6-22(37-2)7-9-23/h5-10,15,17,19-20H,3-4,11-14,16H2,1-2H3,(H,32,36)(H,30,33,34)
InChIKeyYSYOFROXZHMZRR-UHFFFAOYSA-N
XLogP4.66
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide
CID 175038470
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562790
N-cyclopropyl-4-[6-(3-fluoro-5-methylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562279
1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
CID 159955768
4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-(2-fluoro-4-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 158869125
1-[4-[6-(4-methoxy-3-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
CID 159303837
N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562982
N-cyclopropyl-2-methyl-4-[8-(oxan-4-ylmethylamino)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 66695604
4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176199
4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide
CID 117086485
6-bromo-N-(oxan-4-ylmethyl)-1H-benzimidazol-4-amine;methyl 4-[6-bromo-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzoate
CID 159168405
N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-(oxetan-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 90176149

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide (CID 175036465) is N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide is COc1ccc(Oc2nc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)cc1.
What is the InChIKey of N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide?
The InChIKey is YSYOFROXZHMZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-18-15-21(5-10-24(18)28(36)32-20-3-4-20)35-17-31-25-26(30-16-19-11-13-38-14-12-19)33-29(34-27(25)35)39-23-8-6-22(37-2)7-9-23/h5-10,15,17,19-20H,3-4,11-14,16H2,1-2H3,(H,32,36)(H,30,33,34).
What are the key properties of N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide?
N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide has a molecular weight of 528.61 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide is sourced from PubChem (CID 175036465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).