3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol

C15H22F3N7O — CID 161182258

IUPAC3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol
SMILESCCCNc1nc(NC)c2nc(NCC(O)C(F)(F)F)nc(CC)c2n1
InChIInChI=1S/C15H22F3N7O/c1-4-6-20-13-23-10-8(5-2)22-14(21-7-9(26)15(16,17)18)24-11(10)12(19-3)25-13/h9,26H,4-7H2,1-3H3,(H,21,22,24)(H2,19,20,23,25)
InChIKeyUSPTVPKDUCMTFQ-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.18
Rot. Bonds8

About 3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol

3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 161182258) has the molecular formula C15H22F3N7O and a molecular weight of 373.38 g/mol. Its IUPAC name is 3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID161182258
Molecular FormulaC15H22F3N7O
Molecular Weight373.38 g/mol
Exact Mass373.18
IUPAC Name3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol
SMILESCCCNc1nc(NC)c2nc(NCC(O)C(F)(F)F)nc(CC)c2n1
InChIInChI=1S/C15H22F3N7O/c1-4-6-20-13-23-10-8(5-2)22-14(21-7-9(26)15(16,17)18)24-11(10)12(19-3)25-13/h9,26H,4-7H2,1-3H3,(H,21,22,24)(H2,19,20,23,25)
InChIKeyUSPTVPKDUCMTFQ-UHFFFAOYSA-N
XLogP2.18
TPSA107.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol (CID 161182258) is 3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol is CCCNc1nc(NC)c2nc(NCC(O)C(F)(F)F)nc(CC)c2n1.
What is the InChIKey of 3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is USPTVPKDUCMTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N7O/c1-4-6-20-13-23-10-8(5-2)22-14(21-7-9(26)15(16,17)18)24-11(10)12(19-3)25-13/h9,26H,4-7H2,1-3H3,(H,21,22,24)(H2,19,20,23,25).
What are the key properties of 3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol?
3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 373.38 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-ethyl-4-(methylamino)-2-(propylamino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 161182258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).