7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

C25H27N7O3 — CID 123163217

IUPAC7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCC1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(N)c(-c5cnn(C)c5)cc4c32)CC(C)O1
InChIInChI=1S/C25H27N7O3/c1-13-5-17(6-14(2)34-13)32-23-19-7-18(15-9-27-30(3)11-15)20(26)8-21(19)35-24(23)22(29-25(32)33)16-10-28-31(4)12-16/h7-14,17H,5-6,26H2,1-4H3
InChIKeyPWSZHCMUYUGTQG-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.65
Rot. Bonds3

About 7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 123163217) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID123163217
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCC1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(N)c(-c5cnn(C)c5)cc4c32)CC(C)O1
InChIInChI=1S/C25H27N7O3/c1-13-5-17(6-14(2)34-13)32-23-19-7-18(15-9-27-30(3)11-15)20(26)8-21(19)35-24(23)22(29-25(32)33)16-10-28-31(4)12-16/h7-14,17H,5-6,26H2,1-4H3
InChIKeyPWSZHCMUYUGTQG-UHFFFAOYSA-N
XLogP3.65
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
CID 123308535
3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
CID 86575550
3-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 123560753
3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 86573954
3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile
CID 71622117
1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
CID 78137326
1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile
CID 86573000
3-(2-ethyloxan-4-yl)-12-(2-methyl-1,3-oxazol-5-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
CID 123229495
12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane
CID 157463741
12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 59535698
4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 118693272
2,5-dimethyl-3-(1-methylpyrazol-4-yl)aniline
CID 165494673

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 123163217) is 7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is CC1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(N)c(-c5cnn(C)c5)cc4c32)CC(C)O1.
What is the InChIKey of 7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is PWSZHCMUYUGTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-13-5-17(6-14(2)34-13)32-23-19-7-18(15-9-27-30(3)11-15)20(26)8-21(19)35-24(23)22(29-25(32)33)16-10-28-31(4)12-16/h7-14,17H,5-6,26H2,1-4H3.
What are the key properties of 7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 473.54 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 123163217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).