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

C26H39FN8OS — CID 142595481

IUPAC[3-[2-[2-(diethylamino)ethoxy]-4-(4-methylpiperazin-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)CC2)C1
InChIInChI=1S/C26H39FN8OS/c1-5-33(6-2)15-16-36-26-29-23-18-35(24-19(3)7-8-22(31-37-27)21(24)17-28)10-9-20(23)25(30-26)34-13-11-32(4)12-14-34/h7-8,17,28,31H,5-6,9-16,18H2,1-4H3/b28-17+
InChIKeyJMHCPFZGSYYQOA-OGLMXYFKSA-N
MW530.72 g/mol
LogP3.76
Rot. Bonds11

About [3-[2-[2-(diethylamino)ethoxy]-4-(4-methylpiperazin-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-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite (PubChem CID 142595481) has the molecular formula C26H39FN8OS and a molecular weight of 530.72 g/mol. Its IUPAC name is [3-[2-[2-(diethylamino)ethoxy]-4-(4-methylpiperazin-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-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite
PubChem CID142595481
Molecular FormulaC26H39FN8OS
Molecular Weight530.72 g/mol
Exact Mass530.30
IUPAC Name[3-[2-[2-(diethylamino)ethoxy]-4-(4-methylpiperazin-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)CC2)C1
InChIInChI=1S/C26H39FN8OS/c1-5-33(6-2)15-16-36-26-29-23-18-35(24-19(3)7-8-22(31-37-27)21(24)17-28)10-9-20(23)25(30-26)34-13-11-32(4)12-14-34/h7-8,17,28,31H,5-6,9-16,18H2,1-4H3/b28-17+
InChIKeyJMHCPFZGSYYQOA-OGLMXYFKSA-N
XLogP3.76
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

N-(2,4-dimethylphenyl)-6-methyl-2-(4-morpholinyl)-4-pyrimidinamine
CID 697257
2-(4-(4-methylpiperazin-1-yl)phenyl)-N-(2-morpholinoethyl)quinazolin-4-amine
CID 11189680
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 44815590
1-Ethyl-3-(4-(4-morpholino-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl) phenyl)urea
CID 46913071
5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 68246126
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 68341156
N-(2-morpholin-4-ylethyl)-6-pyridin-3-ylquinazolin-4-amine
CID 3234983
5-(4-Morpholin-4-ylquinazolin-6-yl)pyridine-2,3-diamine
CID 91800697
2-[4-[4-(2,4-Dimethylanilino)quinazolin-2-yl]piperazin-1-yl]ethanol
CID 122187395
2-(2-Aminopyrimidin-5-yl)-4-morpholin-4-ylquinazolin-7-amine
CID 127029610
4-(4-Piperidin-1-ylquinazolin-7-yl)morpholine
CID 53377567
2-Chloro-7-morpholin-4-yl-4-piperidin-1-ylquinazoline
CID 53467339

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(diethylamino)ethoxy]-4-(4-methylpiperazin-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-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite (CID 142595481) is [3-[2-[2-(diethylamino)ethoxy]-4-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-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)CC2)C1.
What is the InChIKey of [3-[2-[2-(diethylamino)ethoxy]-4-(4-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite?
The InChIKey is JMHCPFZGSYYQOA-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H39FN8OS/c1-5-33(6-2)15-16-36-26-29-23-18-35(24-19(3)7-8-22(31-37-27)21(24)17-28)10-9-20(23)25(30-26)34-13-11-32(4)12-14-34/h7-8,17,28,31H,5-6,9-16,18H2,1-4H3/b28-17+.
What are the key properties of [3-[2-[2-(diethylamino)ethoxy]-4-(4-methylpiperazin-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-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite has a molecular weight of 530.72 g/mol, XLogP of 3.76, 11 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-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methanimidoyl-4-methylanilino] thiohypofluorite is sourced from PubChem (CID 142595481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).