4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

C21H23N9S2 — CID 70693778

IUPAC4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3nccs3)ncnc12
InChIInChI=1S/C21H23N9S2/c1-31-15-5-3-2-4-14(15)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-32-16/h2-5,8,11,13,22H,6-7,9-10,12H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKeyCRHWNBWMRCMSKX-UHFFFAOYSA-N
MW465.61 g/mol
LogP3.36
Rot. Bonds7

About 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 70693778) has the molecular formula C21H23N9S2 and a molecular weight of 465.61 g/mol. Its IUPAC name is 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID70693778
Molecular FormulaC21H23N9S2
Molecular Weight465.61 g/mol
Exact Mass465.15
IUPAC Name4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3nccs3)ncnc12
InChIInChI=1S/C21H23N9S2/c1-31-15-5-3-2-4-14(15)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-32-16/h2-5,8,11,13,22H,6-7,9-10,12H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKeyCRHWNBWMRCMSKX-UHFFFAOYSA-N
XLogP3.36
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (CID 70693778) is 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3nccs3)ncnc12.
What is the InChIKey of 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is CRHWNBWMRCMSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9S2/c1-31-15-5-3-2-4-14(15)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-32-16/h2-5,8,11,13,22H,6-7,9-10,12H2,1H3,(H,24,25,26)(H,27,28,29).
What are the key properties of 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 465.61 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylsulfanylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 70693778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).