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

C17H28N8O — CID 134520352

IUPAC(2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESC=C(C)CNc1nc(NCC)c2nc(NC[C@H](C)O)nc(NCC)c2n1
InChIInChI=1S/C17H28N8O/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)/t11-/m0/s1
InChIKeyKDUUEGPKWLDKLN-NSHDSACASA-N
MW360.47 g/mol
LogP2.06
Rot. Bonds10

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

(2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (PubChem CID 134520352) has the molecular formula C17H28N8O and a molecular weight of 360.47 g/mol. Its IUPAC name is (2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
PubChem CID134520352
Molecular FormulaC17H28N8O
Molecular Weight360.47 g/mol
Exact Mass360.24
IUPAC Name(2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESC=C(C)CNc1nc(NCC)c2nc(NC[C@H](C)O)nc(NCC)c2n1
InChIInChI=1S/C17H28N8O/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)/t11-/m0/s1
InChIKeyKDUUEGPKWLDKLN-NSHDSACASA-N
XLogP2.06
TPSA119.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.06
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 (2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (CID 134520352) is (2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is C=C(C)CNc1nc(NCC)c2nc(NC[C@H](C)O)nc(NCC)c2n1.
What is the InChIKey of (2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The InChIKey is KDUUEGPKWLDKLN-NSHDSACASA-N. The full InChI is InChI=1S/C17H28N8O/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)/t11-/m0/s1.
What are the key properties of (2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
(2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol has a molecular weight of 360.47 g/mol, XLogP of 2.06, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4,8-bis(ethylamino)-2-(2-methylprop-2-enylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is sourced from PubChem (CID 134520352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).