1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride

C17H29ClN8O — CID 134520291

IUPAC1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride
SMILESC=C(C)CNc1nc(NCC)c2nc(NCC(C)O)nc(NCC)c2n1.Cl
InChIInChI=1S/C17H28N8O.ClH/c1-6-18-14-13-12(22-16(24-14)20-8-10(3)4)15(19-7-2)25-17(23-13)21-9-11(5)26;/h11,26H,3,6-9H2,1-2,4-5H3,(H2,18,20,22,24)(H2,19,21,23,25);1H
InChIKeySOYSDIXXZFSCRD-UHFFFAOYSA-N
MW396.93 g/mol
LogP2.49
Rot. Bonds10

About 1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride

1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride (PubChem CID 134520291) has the molecular formula C17H29ClN8O and a molecular weight of 396.93 g/mol. Its IUPAC name is 1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride
PubChem CID134520291
Molecular FormulaC17H29ClN8O
Molecular Weight396.93 g/mol
Exact Mass396.22
IUPAC Name1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride
SMILESC=C(C)CNc1nc(NCC)c2nc(NCC(C)O)nc(NCC)c2n1.Cl
InChIInChI=1S/C17H28N8O.ClH/c1-6-18-14-13-12(22-16(24-14)20-8-10(3)4)15(19-7-2)25-17(23-13)21-9-11(5)26;/h11,26H,3,6-9H2,1-2,4-5H3,(H2,18,20,22,24)(H2,19,21,23,25);1H
InChIKeySOYSDIXXZFSCRD-UHFFFAOYSA-N
XLogP2.49
TPSA119.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride (CID 134520291) is 1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride is C=C(C)CNc1nc(NCC)c2nc(NCC(C)O)nc(NCC)c2n1.Cl.
What is the InChIKey of 1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride?
The InChIKey is SOYSDIXXZFSCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8O.ClH/c1-6-18-14-13-12(22-16(24-14)20-8-10(3)4)15(19-7-2)25-17(23-13)21-9-11(5)26;/h11,26H,3,6-9H2,1-2,4-5H3,(H2,18,20,22,24)(H2,19,21,23,25);1H.
What are the key properties of 1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride?
1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride has a molecular weight of 396.93 g/mol, XLogP of 2.49, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 134520291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).