N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C22H25N7O3 — CID 168773122

IUPACN-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1nc(NC2CCC3(CC2)OCCO3)nc2[nH]cc(-c3ccc4nnn(C)c4c3)c12
InChIInChI=1S/C22H25N7O3/c1-29-17-11-13(3-4-16(17)27-28-29)15-12-23-19-18(15)20(30-2)26-21(25-19)24-14-5-7-22(8-6-14)31-9-10-32-22/h3-4,11-12,14H,5-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyDBSJAOYAGUZWTQ-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.01
Rot. Bonds4

About N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168773122) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID168773122
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1nc(NC2CCC3(CC2)OCCO3)nc2[nH]cc(-c3ccc4nnn(C)c4c3)c12
InChIInChI=1S/C22H25N7O3/c1-29-17-11-13(3-4-16(17)27-28-29)15-12-23-19-18(15)20(30-2)26-21(25-19)24-14-5-7-22(8-6-14)31-9-10-32-22/h3-4,11-12,14H,5-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyDBSJAOYAGUZWTQ-UHFFFAOYSA-N
XLogP3.01
TPSA112.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 168773122) is N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COc1nc(NC2CCC3(CC2)OCCO3)nc2[nH]cc(-c3ccc4nnn(C)c4c3)c12.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is DBSJAOYAGUZWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-29-17-11-13(3-4-16(17)27-28-29)15-12-23-19-18(15)20(30-2)26-21(25-19)24-14-5-7-22(8-6-14)31-9-10-32-22/h3-4,11-12,14H,5-10H2,1-2H3,(H2,23,24,25,26).
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 435.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168773122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).