8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine

C21H26N8 — CID 53348215

IUPAC8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C21H26N8/c1-14-4-2-3-5-16(14)26-20-17-18(19(25-13-24-17)23-12-15-6-7-15)27-21(28-20)29-10-8-22-9-11-29/h2-5,13,15,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyYOLJYZUKAHEMMW-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.70
Rot. Bonds6

About 8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine

8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 53348215) has the molecular formula C21H26N8 and a molecular weight of 390.50 g/mol. Its IUPAC name is 8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID53348215
Molecular FormulaC21H26N8
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Name8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C21H26N8/c1-14-4-2-3-5-16(14)26-20-17-18(19(25-13-24-17)23-12-15-6-7-15)27-21(28-20)29-10-8-22-9-11-29/h2-5,13,15,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyYOLJYZUKAHEMMW-UHFFFAOYSA-N
XLogP2.70
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Imiquimod
CID 57469
N-benzyl-2-(pyridin-3-yl)quinazolin-4-amine
CID 667555
4-Phenyl-2-(piperazin-1-yl)quinazoline
CID 3763388
Sri-9439
CID 446752
6-Amino-4-[(3-methylphenyl)amino]pyrido[3,4-d]pyrimidine
CID 5328375
6-N-methyl-4-N-(3-methylphenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328376
[N-(2,4-Diaminopteridin-6-YL)-methyl]-dibenz[B,F]azepine
CID 446744
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 10267580
N-(2-phenylethyl)quinazolin-4-amine
CID 198909
N-benzyl-2-pyridin-4-ylquinazolin-4-amine
CID 921562
4,7-Pteridinediamine, 6-chloro-N(sup 4),N(sup 4)-dimethyl-N(sup 7)-(phenylmethyl)-2-(1-piperazinyl)-
CID 3024655
4-Pteridinamine, 7-(4-(dimethylamino)phenyl)-
CID 3056069

Frequently Asked Questions

What is the IUPAC name of 8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine (CID 53348215) is 8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine is Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12.
What is the InChIKey of 8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is YOLJYZUKAHEMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8/c1-14-4-2-3-5-16(14)26-20-17-18(19(25-13-24-17)23-12-15-6-7-15)27-21(28-20)29-10-8-22-9-11-29/h2-5,13,15,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 390.50 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(cyclopropylmethyl)-4-N-(2-methylphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 53348215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).