4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine

C20H22N8 — CID 70691690

IUPAC4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESC#CCNc1ncnc2c(Nc3ccccc3C)nc(N3CCNCC3)nc12
InChIInChI=1S/C20H22N8/c1-3-8-22-18-17-16(23-13-24-18)19(25-15-7-5-4-6-14(15)2)27-20(26-17)28-11-9-21-10-12-28/h1,4-7,13,21H,8-12H2,2H3,(H,22,23,24)(H,25,26,27)
InChIKeyVXULWMWQGKDAGA-UHFFFAOYSA-N
MW374.45 g/mol
LogP1.93
Rot. Bonds5

About 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine

4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine (PubChem CID 70691690) has the molecular formula C20H22N8 and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine
PubChem CID70691690
Molecular FormulaC20H22N8
Molecular Weight374.45 g/mol
Exact Mass374.20
IUPAC Name4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine
SMILESC#CCNc1ncnc2c(Nc3ccccc3C)nc(N3CCNCC3)nc12
InChIInChI=1S/C20H22N8/c1-3-8-22-18-17-16(23-13-24-18)19(25-15-7-5-4-6-14(15)2)27-20(26-17)28-11-9-21-10-12-28/h1,4-7,13,21H,8-12H2,2H3,(H,22,23,24)(H,25,26,27)
InChIKeyVXULWMWQGKDAGA-UHFFFAOYSA-N
XLogP1.93
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The IUPAC name of 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine (CID 70691690) is 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The canonical SMILES for 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine is C#CCNc1ncnc2c(Nc3ccccc3C)nc(N3CCNCC3)nc12.
What is the InChIKey of 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine?
The InChIKey is VXULWMWQGKDAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8/c1-3-8-22-18-17-16(23-13-24-18)19(25-15-7-5-4-6-14(15)2)27-20(26-17)28-11-9-21-10-12-28/h1,4-7,13,21H,8-12H2,2H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine?
4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine has a molecular weight of 374.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 70691690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).