7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

C23H24N6O4S — CID 170585746

IUPAC7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
SMILESCc1c(N2CCc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3C2)cnc2c1NC1OC1O2
InChIInChI=1S/C23H24N6O4S/c1-13-18(10-24-20-19(13)28-21-22(32-20)33-21)29-8-7-15-9-25-23(27-17(15)11-29)26-16-5-3-14(4-6-16)12-34(2,30)31/h3-6,9-10,21-22,28H,7-8,11-12H2,1-2H3,(H,25,26,27)
InChIKeyDLTFTWVXQPMLGV-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.52
Rot. Bonds5

About 7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine

7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 170585746) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
PubChem CID170585746
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Name7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
SMILESCc1c(N2CCc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3C2)cnc2c1NC1OC1O2
InChIInChI=1S/C23H24N6O4S/c1-13-18(10-24-20-19(13)28-21-22(32-20)33-21)29-8-7-15-9-25-23(27-17(15)11-29)26-16-5-3-14(4-6-16)12-34(2,30)31/h3-6,9-10,21-22,28H,7-8,11-12H2,1-2H3,(H,25,26,27)
InChIKeyDLTFTWVXQPMLGV-UHFFFAOYSA-N
XLogP2.52
TPSA121.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine with MolForge

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Related Compounds

N-[4-[(dimethylamino)methyl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 170324113
N-[2-fluoro-6-(methylsulfonylmethyl)-3-pyridinyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 175960709
7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 170324755
3-[4-[3-[4-[[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methylsulfonyl]piperidin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
CID 177363443
tert-butyl 7-[2-[4-(2-methoxyethylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324749
N-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 177364745
[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium
CID 174150883
N-(1,3-dihydro-2-benzothiophen-5-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 170585698
tert-butyl 7-[2-[4-(2-methoxy-2-oxoethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170324776
1-[2-chloro-4-[4-[2-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177362805
8-methyl-7-[2-[4-[2-(3-morpholin-4-ylazetidin-1-yl)-2-oxoethyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 170324440
tert-butyl 7-[2-[4-[(3-hydroxy-3-methylcyclobutyl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 170681410

Frequently Asked Questions

What is the IUPAC name of 7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of 7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine (CID 170585746) is 7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine is Cc1c(N2CCc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3C2)cnc2c1NC1OC1O2.
What is the InChIKey of 7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is DLTFTWVXQPMLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-13-18(10-24-20-19(13)28-21-22(32-20)33-21)29-8-7-15-9-25-23(27-17(15)11-29)26-16-5-3-14(4-6-16)12-34(2,30)31/h3-6,9-10,21-22,28H,7-8,11-12H2,1-2H3,(H,25,26,27).
What are the key properties of 7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine?
7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 480.55 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(11-methyl-4,6-dioxa-2,8-diazatricyclo[5.4.0.03,5]undeca-1(11),7,9-trien-10-yl)-N-[4-(methylsulfonylmethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 170585746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).