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

C21H26N8O — CID 70681160

IUPAC8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCOc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C21H26N8O/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyLQSAWYFZVGSKOD-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.40
Rot. Bonds7

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

8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 70681160) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID70681160
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCOc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C21H26N8O/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyLQSAWYFZVGSKOD-UHFFFAOYSA-N
XLogP2.40
TPSA100.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine (CID 70681160) is 8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine is COc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12.
What is the InChIKey of 8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is LQSAWYFZVGSKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 406.49 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(cyclopropylmethyl)-4-N-(2-methoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 70681160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).