(7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine

C30H34FN7O2S — CID 158221831

IUPAC(7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine
SMILESC=S(=O)(CC1CC1)C1CN(c2ncc(Oc3nc4c(c(N5C[C@H](N)C6(CC6)C5)n3)-c3cc(F)cc(C)c3C4)cn2)C1
InChIInChI=1S/C30H34FN7O2S/c1-17-7-19(31)8-23-22(17)9-24-26(23)27(38-14-25(32)30(16-38)5-6-30)36-29(35-24)40-20-10-33-28(34-11-20)37-12-21(13-37)41(2,39)15-18-3-4-18/h7-8,10-11,18,21,25H,2-6,9,12-16,32H2,1H3/t25-,41?/m0/s1
InChIKeySKHORCFMAULOOL-LZBJMVSRSA-N
MW575.71 g/mol
LogP3.32
Rot. Bonds7

About (7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine

(7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine (PubChem CID 158221831) has the molecular formula C30H34FN7O2S and a molecular weight of 575.71 g/mol. Its IUPAC name is (7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine.

Molecular Properties

Compound Name(7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine
PubChem CID158221831
Molecular FormulaC30H34FN7O2S
Molecular Weight575.71 g/mol
Exact Mass575.25
IUPAC Name(7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine
SMILESC=S(=O)(CC1CC1)C1CN(c2ncc(Oc3nc4c(c(N5C[C@H](N)C6(CC6)C5)n3)-c3cc(F)cc(C)c3C4)cn2)C1
InChIInChI=1S/C30H34FN7O2S/c1-17-7-19(31)8-23-22(17)9-24-26(23)27(38-14-25(32)30(16-38)5-6-30)36-29(35-24)40-20-10-33-28(34-11-20)37-12-21(13-37)41(2,39)15-18-3-4-18/h7-8,10-11,18,21,25H,2-6,9,12-16,32H2,1H3/t25-,41?/m0/s1
InChIKeySKHORCFMAULOOL-LZBJMVSRSA-N
XLogP3.32
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine with MolForge

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Related Compounds

3-[6-fluoro-8-methyl-2-[2-(3-methylazetidin-1-yl)pyrimidin-5-yl]oxy-9H-indeno[2,1-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 161128313
1-[5-[[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-d]pyrimidin-2-yl]oxy]pyrimidin-2-yl]pyrrolidin-2-one
CID 158221828
4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[[6-(aminomethyl)-3-pyridinyl]oxy]-6-fluoro-N-methyl-9H-indeno[2,1-d]pyrimidin-8-amine
CID 158332232
4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-(1-cyclopropylpyrrolo[2,3-b]pyridin-5-yl)oxy-6-fluoro-N-methyl-9H-indeno[2,1-d]pyrimidin-8-amine
CID 159749933
4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(3-methylidene-1,2-dihydroisoindol-5-yl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine
CID 162001826
4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-indeno[2,1-d]pyrimidin-8-amine
CID 158332234
4-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine
CID 162019129
2-amino-N-[(7S)-5-[6-fluoro-8-(methylamino)-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-yl]acetamide
CID 159624025
(2R)-2-amino-N-[(2S)-1-[[(7S)-5-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-yl]amino]-1-oxopropan-2-yl]propanamide
CID 161223397
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidine
CID 161028384
4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-indeno[2,1-d]pyrimidin-8-amine;4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-indeno[2,1-d]pyrimidin-8-amine;2-[5-[[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-d]pyrimidin-2-yl]oxy]pyrimidin-2-yl]-N-methoxy-N-methylacetamide;2-[5-[[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-d]pyrimidin-2-yl]oxy]pyrimidin-2-yl]-1-morpholin-4-ylethanone
CID 160526851
4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine
CID 161381439

Frequently Asked Questions

What is the IUPAC name of (7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine?
The IUPAC name of (7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine (CID 158221831) is (7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine.
What is the SMILES notation for (7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine?
The canonical SMILES for (7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine is C=S(=O)(CC1CC1)C1CN(c2ncc(Oc3nc4c(c(N5C[C@H](N)C6(CC6)C5)n3)-c3cc(F)cc(C)c3C4)cn2)C1.
What is the InChIKey of (7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine?
The InChIKey is SKHORCFMAULOOL-LZBJMVSRSA-N. The full InChI is InChI=1S/C30H34FN7O2S/c1-17-7-19(31)8-23-22(17)9-24-26(23)27(38-14-25(32)30(16-38)5-6-30)36-29(35-24)40-20-10-33-28(34-11-20)37-12-21(13-37)41(2,39)15-18-3-4-18/h7-8,10-11,18,21,25H,2-6,9,12-16,32H2,1H3/t25-,41?/m0/s1.
What are the key properties of (7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine?
(7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine has a molecular weight of 575.71 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-[2-[2-[3-(cyclopropylmethyl-methylidene-oxo-λ6-sulfanyl)azetidin-1-yl]pyrimidin-5-yl]oxy-6-fluoro-8-methyl-9H-indeno[2,1-d]pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-amine is sourced from PubChem (CID 158221831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).