(2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol

C16H25N7O — CID 161444337

IUPAC(2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCCc1nc(NC[C@H](C)O)nc2c(NC)nc(NCC3CC3)nc12
InChIInChI=1S/C16H25N7O/c1-4-11-12-13(22-15(20-11)18-7-9(2)24)14(17-3)23-16(21-12)19-8-10-5-6-10/h9-10,24H,4-8H2,1-3H3,(H,18,20,22)(H2,17,19,21,23)/t9-/m0/s1
InChIKeyVZRRXSXGJAIJSV-VIFPVBQESA-N
MW331.42 g/mol
LogP1.64
Rot. Bonds8

About (2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol

(2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (PubChem CID 161444337) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
PubChem CID161444337
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name(2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCCc1nc(NC[C@H](C)O)nc2c(NC)nc(NCC3CC3)nc12
InChIInChI=1S/C16H25N7O/c1-4-11-12-13(22-15(20-11)18-7-9(2)24)14(17-3)23-16(21-12)19-8-10-5-6-10/h9-10,24H,4-8H2,1-3H3,(H,18,20,22)(H2,17,19,21,23)/t9-/m0/s1
InChIKeyVZRRXSXGJAIJSV-VIFPVBQESA-N
XLogP1.64
TPSA107.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol (CID 161444337) is (2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is CCc1nc(NC[C@H](C)O)nc2c(NC)nc(NCC3CC3)nc12.
What is the InChIKey of (2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The InChIKey is VZRRXSXGJAIJSV-VIFPVBQESA-N. The full InChI is InChI=1S/C16H25N7O/c1-4-11-12-13(22-15(20-11)18-7-9(2)24)14(17-3)23-16(21-12)19-8-10-5-6-10/h9-10,24H,4-8H2,1-3H3,(H,18,20,22)(H2,17,19,21,23)/t9-/m0/s1.
What are the key properties of (2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol?
(2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol has a molecular weight of 331.42 g/mol, XLogP of 1.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(cyclopropylmethylamino)-8-ethyl-4-(methylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propan-2-ol is sourced from PubChem (CID 161444337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).