8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

C25H32N6O2 — CID 166634063

IUPAC8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cnc(Nc2ccc(N3C4CCC3COC4)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C25H32N6O2/c1-17-14-27-24(29-22(17)30-12-9-25(10-13-30)8-11-26-23(25)32)28-18-2-4-19(5-3-18)31-20-6-7-21(31)16-33-15-20/h2-5,14,20-21H,6-13,15-16H2,1H3,(H,26,32)(H,27,28,29)
InChIKeyTYOGCTAQTSUSOA-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.00
Rot. Bonds4

About 8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 166634063) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID166634063
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1cnc(Nc2ccc(N3C4CCC3COC4)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIInChI=1S/C25H32N6O2/c1-17-14-27-24(29-22(17)30-12-9-25(10-13-30)8-11-26-23(25)32)28-18-2-4-19(5-3-18)31-20-6-7-21(31)16-33-15-20/h2-5,14,20-21H,6-13,15-16H2,1H3,(H,26,32)(H,27,28,29)
InChIKeyTYOGCTAQTSUSOA-UHFFFAOYSA-N
XLogP3.00
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 166634063) is 8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is Cc1cnc(Nc2ccc(N3C4CCC3COC4)cc2)nc1N1CCC2(CCNC2=O)CC1.
What is the InChIKey of 8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is TYOGCTAQTSUSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-17-14-27-24(29-22(17)30-12-9-25(10-13-30)8-11-26-23(25)32)28-18-2-4-19(5-3-18)31-20-6-7-21(31)16-33-15-20/h2-5,14,20-21H,6-13,15-16H2,1H3,(H,26,32)(H,27,28,29).
What are the key properties of 8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?
8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 448.57 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-methyl-2-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)anilino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 166634063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).