N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide

C25H29N7O4 — CID 117080857

IUPACN-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide
SMILESCOc1cc(Nc2nc(Nc3ccc(NC(C)=O)cc3)c3ncn(C(C)C)c3n2)cc(OC)c1OC
InChIInChI=1S/C25H29N7O4/c1-14(2)32-13-26-21-23(28-17-9-7-16(8-10-17)27-15(3)33)30-25(31-24(21)32)29-18-11-19(34-4)22(36-6)20(12-18)35-5/h7-14H,1-6H3,(H,27,33)(H2,28,29,30,31)
InChIKeyIDJCAOQFCCUWPI-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.88
Rot. Bonds9

About N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide

N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide (PubChem CID 117080857) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide
PubChem CID117080857
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC NameN-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide
SMILESCOc1cc(Nc2nc(Nc3ccc(NC(C)=O)cc3)c3ncn(C(C)C)c3n2)cc(OC)c1OC
InChIInChI=1S/C25H29N7O4/c1-14(2)32-13-26-21-23(28-17-9-7-16(8-10-17)27-15(3)33)30-25(31-24(21)32)29-18-11-19(34-4)22(36-6)20(12-18)35-5/h7-14H,1-6H3,(H,27,33)(H2,28,29,30,31)
InChIKeyIDJCAOQFCCUWPI-UHFFFAOYSA-N
XLogP4.88
TPSA124.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide (CID 117080857) is N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide is COc1cc(Nc2nc(Nc3ccc(NC(C)=O)cc3)c3ncn(C(C)C)c3n2)cc(OC)c1OC.
What is the InChIKey of N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide?
The InChIKey is IDJCAOQFCCUWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-14(2)32-13-26-21-23(28-17-9-7-16(8-10-17)27-15(3)33)30-25(31-24(21)32)29-18-11-19(34-4)22(36-6)20(12-18)35-5/h7-14H,1-6H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide?
N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide has a molecular weight of 491.55 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[9-propan-2-yl-2-(3,4,5-trimethoxyanilino)purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117080857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).