6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine

C39H49ClN12S2 — CID 153396562

IUPAC6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCCCc1cc2c(NCCc3cccs3)nc(N3CCN(C)CC3)nc2cn1.CN1CCN(c2nc(NCCc3cccs3)c3cc(Cl)ncc3n2)CC1
InChIInChI=1S/C21H28N6S.C18H21ClN6S/c1-3-5-16-14-18-19(15-23-16)24-21(27-11-9-26(2)10-12-27)25-20(18)22-8-7-17-6-4-13-28-17;1-24-6-8-25(9-7-24)18-22-15-12-21-16(19)11-14(15)17(23-18)20-5-4-13-3-2-10-26-13/h4,6,13-15H,3,5,7-12H2,1-2H3,(H,22,24,25);2-3,10-12H,4-9H2,1H3,(H,20,22,23)
InChIKeyQNAJHBSXQNJISY-UHFFFAOYSA-N
MW785.49 g/mol
LogP6.59
Rot. Bonds12

About 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine

6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 153396562) has the molecular formula C39H49ClN12S2 and a molecular weight of 785.49 g/mol. Its IUPAC name is 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID153396562
Molecular FormulaC39H49ClN12S2
Molecular Weight785.49 g/mol
Exact Mass784.33
IUPAC Name6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCCCc1cc2c(NCCc3cccs3)nc(N3CCN(C)CC3)nc2cn1.CN1CCN(c2nc(NCCc3cccs3)c3cc(Cl)ncc3n2)CC1
InChIInChI=1S/C21H28N6S.C18H21ClN6S/c1-3-5-16-14-18-19(15-23-16)24-21(27-11-9-26(2)10-12-27)25-20(18)22-8-7-17-6-4-13-28-17;1-24-6-8-25(9-7-24)18-22-15-12-21-16(19)11-14(15)17(23-18)20-5-4-13-3-2-10-26-13/h4,6,13-15H,3,5,7-12H2,1-2H3,(H,22,24,25);2-3,10-12H,4-9H2,1H3,(H,20,22,23)
InChIKeyQNAJHBSXQNJISY-UHFFFAOYSA-N
XLogP6.59
TPSA114.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.49
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

4-(5-(4-chlorophenyl)thiophen-2-yl)-N-(pyridin-3-ylmethyl)quinazolin-2-amine
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N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 146212989
4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(thiophen-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 70691691
(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-thiophen-2-ylbutyl)ethane-1,2-diamine
CID 71602650
N-[4-[5-[[2-[(7-chloroquinolin-4-yl)amino]ethylamino]methyl]thiophen-2-yl]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine;hydrochloride
CID 118728630
2-[5-(4-chlorophenyl)thiophen-2-yl]-N-(pyridin-3-ylmethyl)quinazolin-4-amine
CID 137639261
N-(7-chloroquinolin-4-yl)-N'-[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155514474
N'-(2-chloro-6-methylpyrimidin-4-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155514954
N-(7-chloroquinolin-4-yl)-N'-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155516493
N'-(4-chloro-6-methylpyrimidin-2-yl)-N-(7-chloroquinolin-4-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155516634
N-(7-chloroquinolin-4-yl)-N'-[2-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-4-yl]-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 155517446

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine (CID 153396562) is 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine is CCCc1cc2c(NCCc3cccs3)nc(N3CCN(C)CC3)nc2cn1.CN1CCN(c2nc(NCCc3cccs3)c3cc(Cl)ncc3n2)CC1.
What is the InChIKey of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is QNAJHBSXQNJISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6S.C18H21ClN6S/c1-3-5-16-14-18-19(15-23-16)24-21(27-11-9-26(2)10-12-27)25-20(18)22-8-7-17-6-4-13-28-17;1-24-6-8-25(9-7-24)18-22-15-12-21-16(19)11-14(15)17(23-18)20-5-4-13-3-2-10-26-13/h4,6,13-15H,3,5,7-12H2,1-2H3,(H,22,24,25);2-3,10-12H,4-9H2,1H3,(H,20,22,23).
What are the key properties of 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine?
6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 785.49 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine;2-(4-methylpiperazin-1-yl)-6-propyl-N-(2-thiophen-2-ylethyl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 153396562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).