8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

C22H28N8S — CID 66552360

IUPAC8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2CCNC[C@H]2C)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C22H28N8S/c1-14-11-23-9-10-30(14)22-28-19-18(25-13-26-20(19)24-12-15-7-8-15)21(29-22)27-16-5-3-4-6-17(16)31-2/h3-6,13-15,23H,7-12H2,1-2H3,(H,24,25,26)(H,27,28,29)/t14-/m1/s1
InChIKeyYLWUQBNYOCEWJH-CQSZACIVSA-N
MW436.59 g/mol
LogP3.51
Rot. Bonds7

About 8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 66552360) has the molecular formula C22H28N8S and a molecular weight of 436.59 g/mol. Its IUPAC name is 8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID66552360
Molecular FormulaC22H28N8S
Molecular Weight436.59 g/mol
Exact Mass436.22
IUPAC Name8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCSc1ccccc1Nc1nc(N2CCNC[C@H]2C)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C22H28N8S/c1-14-11-23-9-10-30(14)22-28-19-18(25-13-26-20(19)24-12-15-7-8-15)21(29-22)27-16-5-3-4-6-17(16)31-2/h3-6,13-15,23H,7-12H2,1-2H3,(H,24,25,26)(H,27,28,29)/t14-/m1/s1
InChIKeyYLWUQBNYOCEWJH-CQSZACIVSA-N
XLogP3.51
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine (CID 66552360) is 8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is CSc1ccccc1Nc1nc(N2CCNC[C@H]2C)nc2c(NCC3CC3)ncnc12.
What is the InChIKey of 8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is YLWUQBNYOCEWJH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H28N8S/c1-14-11-23-9-10-30(14)22-28-19-18(25-13-26-20(19)24-12-15-7-8-15)21(29-22)27-16-5-3-4-6-17(16)31-2/h3-6,13-15,23H,7-12H2,1-2H3,(H,24,25,26)(H,27,28,29)/t14-/m1/s1.
What are the key properties of 8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine?
8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 436.59 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(cyclopropylmethyl)-2-[(2R)-2-methylpiperazin-1-yl]-4-N-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 66552360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).