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

C22H28N8O — CID 70693774

IUPAC8-N-(cyclopropylmethyl)-4-N-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCCOc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C22H28N8O/c1-2-31-17-6-4-3-5-16(17)27-21-18-19(20(26-14-25-18)24-13-15-7-8-15)28-22(29-21)30-11-9-23-10-12-30/h3-6,14-15,23H,2,7-13H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKeyGCMDVJFHFRPNOF-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.79
Rot. Bonds8

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

8-N-(cyclopropylmethyl)-4-N-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 70693774) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 8-N-(cyclopropylmethyl)-4-N-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name8-N-(cyclopropylmethyl)-4-N-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID70693774
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name8-N-(cyclopropylmethyl)-4-N-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESCCOc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIInChI=1S/C22H28N8O/c1-2-31-17-6-4-3-5-16(17)27-21-18-19(20(26-14-25-18)24-13-15-7-8-15)28-22(29-21)30-11-9-23-10-12-30/h3-6,14-15,23H,2,7-13H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKeyGCMDVJFHFRPNOF-UHFFFAOYSA-N
XLogP2.79
TPSA100.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.79
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-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 8-N-(cyclopropylmethyl)-4-N-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine (CID 70693774) is 8-N-(cyclopropylmethyl)-4-N-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 8-N-(cyclopropylmethyl)-4-N-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 8-N-(cyclopropylmethyl)-4-N-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine is CCOc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12.
What is the InChIKey of 8-N-(cyclopropylmethyl)-4-N-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is GCMDVJFHFRPNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-2-31-17-6-4-3-5-16(17)27-21-18-19(20(26-14-25-18)24-13-15-7-8-15)28-22(29-21)30-11-9-23-10-12-30/h3-6,14-15,23H,2,7-13H2,1H3,(H,24,25,26)(H,27,28,29).
What are the key properties of 8-N-(cyclopropylmethyl)-4-N-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine?
8-N-(cyclopropylmethyl)-4-N-(2-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 420.52 g/mol, XLogP of 2.79, 8 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-ethoxyphenyl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 70693774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).