N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine

C25H34N4O3S — CID 155553659

IUPACN-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine
SMILESCN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCC2(CC1)COC(C)(C)C2
InChIInChI=1S/C25H34N4O3S/c1-24(2)15-25(16-32-24)10-7-19(8-11-25)28(3)22-14-23(27-17-26-22)29-12-9-18-13-20(33(4,30)31)5-6-21(18)29/h5-6,13-14,17,19H,7-12,15-16H2,1-4H3
InChIKeyHLTLNRJMTCQWPJ-UHFFFAOYSA-N
MW470.64 g/mol
LogP4.14
Rot. Bonds4

About N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine

N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine (PubChem CID 155553659) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine
PubChem CID155553659
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC NameN-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine
SMILESCN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCC2(CC1)COC(C)(C)C2
InChIInChI=1S/C25H34N4O3S/c1-24(2)15-25(16-32-24)10-7-19(8-11-25)28(3)22-14-23(27-17-26-22)29-12-9-18-13-20(33(4,30)31)5-6-21(18)29/h5-6,13-14,17,19H,7-12,15-16H2,1-4H3
InChIKeyHLTLNRJMTCQWPJ-UHFFFAOYSA-N
XLogP4.14
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine (CID 155553659) is N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine is CN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCC2(CC1)COC(C)(C)C2.
What is the InChIKey of N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine?
The InChIKey is HLTLNRJMTCQWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-24(2)15-25(16-32-24)10-7-19(8-11-25)28(3)22-14-23(27-17-26-22)29-12-9-18-13-20(33(4,30)31)5-6-21(18)29/h5-6,13-14,17,19H,7-12,15-16H2,1-4H3.
What are the key properties of N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine?
N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine has a molecular weight of 470.64 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-N-methyl-6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 155553659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).