6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C25H31N7O — CID 169213155

IUPAC6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1c(C2=CCC3(CCNCC3)CC2)c(-c2ncc(C3CCOC3)cn2)c2c(N)ncnc21
InChIInChI=1S/C25H31N7O/c1-32-21(16-2-5-25(6-3-16)7-9-27-10-8-25)19(20-22(26)30-15-31-24(20)32)23-28-12-18(13-29-23)17-4-11-33-14-17/h2,12-13,15,17,27H,3-11,14H2,1H3,(H2,26,30,31)
InChIKeyMFJNFVCFUDVETD-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.45
Rot. Bonds3

About 6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 169213155) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID169213155
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1c(C2=CCC3(CCNCC3)CC2)c(-c2ncc(C3CCOC3)cn2)c2c(N)ncnc21
InChIInChI=1S/C25H31N7O/c1-32-21(16-2-5-25(6-3-16)7-9-27-10-8-25)19(20-22(26)30-15-31-24(20)32)23-28-12-18(13-29-23)17-4-11-33-14-17/h2,12-13,15,17,27H,3-11,14H2,1H3,(H2,26,30,31)
InChIKeyMFJNFVCFUDVETD-UHFFFAOYSA-N
XLogP3.45
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 169213155) is 6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Cn1c(C2=CCC3(CCNCC3)CC2)c(-c2ncc(C3CCOC3)cn2)c2c(N)ncnc21.
What is the InChIKey of 6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MFJNFVCFUDVETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-32-21(16-2-5-25(6-3-16)7-9-27-10-8-25)19(20-22(26)30-15-31-24(20)32)23-28-12-18(13-29-23)17-4-11-33-14-17/h2,12-13,15,17,27H,3-11,14H2,1H3,(H2,26,30,31).
What are the key properties of 6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 445.57 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 169213155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).