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

C21H23N9S — CID 70681166

IUPAC4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3nccs3)ncnc12
InChIInChI=1S/C21H23N9S/c1-14-4-2-3-5-15(14)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-31-16/h2-5,8,11,13,22H,6-7,9-10,12H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKeyKJKSIVYBHVCDPW-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.95
Rot. Bonds6

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

4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 70681166) has the molecular formula C21H23N9S and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-N-(2-methylphenyl)-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-methylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID70681166
Molecular FormulaC21H23N9S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3nccs3)ncnc12
InChIInChI=1S/C21H23N9S/c1-14-4-2-3-5-15(14)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-31-16/h2-5,8,11,13,22H,6-7,9-10,12H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKeyKJKSIVYBHVCDPW-UHFFFAOYSA-N
XLogP2.95
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylphenyl)-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-methylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (CID 70681166) is 4-N-(2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3nccs3)ncnc12.
What is the InChIKey of 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is KJKSIVYBHVCDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9S/c1-14-4-2-3-5-15(14)27-20-17-18(28-21(29-20)30-9-6-22-7-10-30)19(26-13-25-17)24-12-16-23-8-11-31-16/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-methylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 433.55 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 70681166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).