[3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite

C28H39FN8O2S — CID 142595308

IUPAC[3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite
SMILES[H]/N=C/c1c(NSF)ccc(C)c1N1CCc2c(nc(OCCN(CC)CC)nc2N2CCN(C(=O)C=C)CC2)C1
InChIInChI=1S/C28H39FN8O2S/c1-5-25(38)35-12-14-36(15-13-35)27-21-10-11-37(26-20(4)8-9-23(33-40-29)22(26)18-30)19-24(21)31-28(32-27)39-17-16-34(6-2)7-3/h5,8-9,18,30,33H,1,6-7,10-17,19H2,2-4H3/b30-18+
InChIKeyLHVWQDMZEXWHOC-UXHLAJHPSA-N
MW570.74 g/mol
LogP3.85
Rot. Bonds12

About [3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite

[3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite (PubChem CID 142595308) has the molecular formula C28H39FN8O2S and a molecular weight of 570.74 g/mol. Its IUPAC name is [3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite.

Molecular Properties

Compound Name[3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite
PubChem CID142595308
Molecular FormulaC28H39FN8O2S
Molecular Weight570.74 g/mol
Exact Mass570.29
IUPAC Name[3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite
SMILES[H]/N=C/c1c(NSF)ccc(C)c1N1CCc2c(nc(OCCN(CC)CC)nc2N2CCN(C(=O)C=C)CC2)C1
InChIInChI=1S/C28H39FN8O2S/c1-5-25(38)35-12-14-36(15-13-35)27-21-10-11-37(26-20(4)8-9-23(33-40-29)22(26)18-30)19-24(21)31-28(32-27)39-17-16-34(6-2)7-3/h5,8-9,18,30,33H,1,6-7,10-17,19H2,2-4H3/b30-18+
InChIKeyLHVWQDMZEXWHOC-UXHLAJHPSA-N
XLogP3.85
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.74
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite?
The IUPAC name of [3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite (CID 142595308) is [3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite.
What is the SMILES notation for [3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite?
The canonical SMILES for [3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite is [H]/N=C/c1c(NSF)ccc(C)c1N1CCc2c(nc(OCCN(CC)CC)nc2N2CCN(C(=O)C=C)CC2)C1.
What is the InChIKey of [3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite?
The InChIKey is LHVWQDMZEXWHOC-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H39FN8O2S/c1-5-25(38)35-12-14-36(15-13-35)27-21-10-11-37(26-20(4)8-9-23(33-40-29)22(26)18-30)19-24(21)31-28(32-27)39-17-16-34(6-2)7-3/h5,8-9,18,30,33H,1,6-7,10-17,19H2,2-4H3/b30-18+.
What are the key properties of [3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite?
[3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite has a molecular weight of 570.74 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(diethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite is sourced from PubChem (CID 142595308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).