N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide

C29H30F2N6O4 — CID 175038470

IUPACN-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2nc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c(F)c1F
InChIInChI=1S/C29H30F2N6O4/c1-16-13-19(5-6-20(16)28(38)34-18-3-4-18)37-15-33-25-26(32-14-17-9-11-40-12-10-17)35-29(36-27(25)37)41-22-8-7-21(39-2)23(30)24(22)31/h5-8,13,15,17-18H,3-4,9-12,14H2,1-2H3,(H,34,38)(H,32,35,36)
InChIKeyPWPDTNXSYLEGTQ-UHFFFAOYSA-N
MW564.59 g/mol
LogP4.93
Rot. Bonds9

About N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide

N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide (PubChem CID 175038470) has the molecular formula C29H30F2N6O4 and a molecular weight of 564.59 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide
PubChem CID175038470
Molecular FormulaC29H30F2N6O4
Molecular Weight564.59 g/mol
Exact Mass564.23
IUPAC NameN-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide
SMILESCOc1ccc(Oc2nc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c(F)c1F
InChIInChI=1S/C29H30F2N6O4/c1-16-13-19(5-6-20(16)28(38)34-18-3-4-18)37-15-33-25-26(32-14-17-9-11-40-12-10-17)35-29(36-27(25)37)41-22-8-7-21(39-2)23(30)24(22)31/h5-8,13,15,17-18H,3-4,9-12,14H2,1-2H3,(H,34,38)(H,32,35,36)
InChIKeyPWPDTNXSYLEGTQ-UHFFFAOYSA-N
XLogP4.93
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-cyclopropyl-4-[2-(4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide
CID 175036465
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
2-cyclopropyl-5-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(propylamino)purin-9-yl]-3H-isoindol-1-one;hydrochloride
CID 175036567
1-[4-[6-(4-methoxy-2-methylsulfanylphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylphenyl]butan-1-one
CID 159955768
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-(2,3-difluoro-4-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 78320750
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
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-[6-(3-fluoro-4-methoxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 118650860
4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176199

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide (CID 175038470) is N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide is COc1ccc(Oc2nc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c(F)c1F.
What is the InChIKey of N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide?
The InChIKey is PWPDTNXSYLEGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O4/c1-16-13-19(5-6-20(16)28(38)34-18-3-4-18)37-15-33-25-26(32-14-17-9-11-40-12-10-17)35-29(36-27(25)37)41-22-8-7-21(39-2)23(30)24(22)31/h5-8,13,15,17-18H,3-4,9-12,14H2,1-2H3,(H,34,38)(H,32,35,36).
What are the key properties of N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide?
N-cyclopropyl-4-[2-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide has a molecular weight of 564.59 g/mol, XLogP of 4.93, 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-(2,3-difluoro-4-methoxyphenoxy)-6-(oxan-4-ylmethylamino)purin-9-yl]-2-methylbenzamide is sourced from PubChem (CID 175038470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).