N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine

C27H34N6O4 — CID 90177684

IUPACN-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
SMILESCC(C)n1c(COC2CCCCO2)nc2cnc(Nc3ccnc(C4=CCC5(CC4)OCCO5)n3)cc21
InChIInChI=1S/C27H34N6O4/c1-18(2)33-21-15-23(29-16-20(21)30-24(33)17-35-25-5-3-4-12-34-25)31-22-8-11-28-26(32-22)19-6-9-27(10-7-19)36-13-14-37-27/h6,8,11,15-16,18,25H,3-5,7,9-10,12-14,17H2,1-2H3,(H,28,29,31,32)
InChIKeyBUTDIDZQFGUCJD-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.90
Rot. Bonds7

About N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine

N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine (PubChem CID 90177684) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine.

Molecular Properties

Compound NameN-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
PubChem CID90177684
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC NameN-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
SMILESCC(C)n1c(COC2CCCCO2)nc2cnc(Nc3ccnc(C4=CCC5(CC4)OCCO5)n3)cc21
InChIInChI=1S/C27H34N6O4/c1-18(2)33-21-15-23(29-16-20(21)30-24(33)17-35-25-5-3-4-12-34-25)31-22-8-11-28-26(32-22)19-6-9-27(10-7-19)36-13-14-37-27/h6,8,11,15-16,18,25H,3-5,7,9-10,12-14,17H2,1-2H3,(H,28,29,31,32)
InChIKeyBUTDIDZQFGUCJD-UHFFFAOYSA-N
XLogP4.90
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine?
The IUPAC name of N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine (CID 90177684) is N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine.
What is the SMILES notation for N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine?
The canonical SMILES for N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine is CC(C)n1c(COC2CCCCO2)nc2cnc(Nc3ccnc(C4=CCC5(CC4)OCCO5)n3)cc21.
What is the InChIKey of N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine?
The InChIKey is BUTDIDZQFGUCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-18(2)33-21-15-23(29-16-20(21)30-24(33)17-35-25-5-3-4-12-34-25)31-22-8-11-28-26(32-22)19-6-9-27(10-7-19)36-13-14-37-27/h6,8,11,15-16,18,25H,3-5,7,9-10,12-14,17H2,1-2H3,(H,28,29,31,32).
What are the key properties of N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine?
N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine has a molecular weight of 506.61 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrimidin-4-yl]-2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine is sourced from PubChem (CID 90177684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).