1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

C25H26N6O3 — CID 71681906

IUPAC1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cnn(C)c5)cc4c32)CCO1
InChIInChI=1S/C25H26N6O3/c1-4-19-10-18(7-8-33-19)31-23-20-9-15(16-11-26-29(2)13-16)5-6-21(20)34-24(23)22(28-25(31)32)17-12-27-30(3)14-17/h5-6,9,11-14,18-19H,4,7-8,10H2,1-3H3/t18-,19-/m0/s1
InChIKeyLPQYTOYTUGNTHQ-OALUTQOASA-N
MW458.52 g/mol
LogP4.07
Rot. Bonds4

About 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71681906) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID71681906
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cnn(C)c5)cc4c32)CCO1
InChIInChI=1S/C25H26N6O3/c1-4-19-10-18(7-8-33-19)31-23-20-9-15(16-11-26-29(2)13-16)5-6-21(20)34-24(23)22(28-25(31)32)17-12-27-30(3)14-17/h5-6,9,11-14,18-19H,4,7-8,10H2,1-3H3/t18-,19-/m0/s1
InChIKeyLPQYTOYTUGNTHQ-OALUTQOASA-N
XLogP4.07
TPSA92.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(2S,4S)-2-ethyloxan-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 71661851
3-[(2S,4S)-2-ethyloxan-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 71681904
12-(1-Methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-3-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 71681110
6-(4-Methoxyphenyl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 71681412
6-(6-Methoxy-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 71681413
6-(6-Ethyl-3-pyridinyl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 71681576
6-(1-Ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 71681740
3-[(2S,4S)-2-ethyloxan-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 71681741
1-[(2S,4S)-2-ethyltetrahydropyran-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-2-oxo-benzofuro[3,2-d]pyrimidine-7-carbonitrile
CID 71681905
1-[(2S,4S)-2-ethyltetrahydropyran-4-yl]-8-(1-methylimidazol-4-yl)-4-(1-methylpyrazol-4-yl)benzofuro[3,2-d]pyrimidin-2-one
CID 71681908
4-[6-(Methylamino)-3-pyridyl]-8-(1-methylpyrazol-4-yl)-1-(2-tetrahydrofuran-2-ylethyl)benzofuro[3,2-d]pyrimidin-2-one
CID 71602378
1-(3-Methoxypropyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridyl]-8-(1-methylpyrazol-4-yl)benzofuro[3,2-d]pyrimidin-2-one
CID 71603223

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71681906) is 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cnn(C)c5)cc4c32)CCO1.
What is the InChIKey of 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is LPQYTOYTUGNTHQ-OALUTQOASA-N. The full InChI is InChI=1S/C25H26N6O3/c1-4-19-10-18(7-8-33-19)31-23-20-9-15(16-11-26-29(2)13-16)5-6-21(20)34-24(23)22(28-25(31)32)17-12-27-30(3)14-17/h5-6,9,11-14,18-19H,4,7-8,10H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 458.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-ethyloxan-4-yl]-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71681906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).