4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol

C17H27F2N7O — CID 149255538

IUPAC4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol
SMILESCCNc1nc(NCC(F)F)c2nc(NCC)nc(CCC(C)(C)O)c2n1
InChIInChI=1S/C17H27F2N7O/c1-5-20-15-23-10(7-8-17(3,4)27)12-13(25-15)14(22-9-11(18)19)26-16(24-12)21-6-2/h11,27H,5-9H2,1-4H3,(H,20,23,25)(H2,21,22,24,26)
InChIKeyXOFFEGYPLVVLAJ-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.66
Rot. Bonds10

About 4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol

4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol (PubChem CID 149255538) has the molecular formula C17H27F2N7O and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol
PubChem CID149255538
Molecular FormulaC17H27F2N7O
Molecular Weight383.45 g/mol
Exact Mass383.22
IUPAC Name4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol
SMILESCCNc1nc(NCC(F)F)c2nc(NCC)nc(CCC(C)(C)O)c2n1
InChIInChI=1S/C17H27F2N7O/c1-5-20-15-23-10(7-8-17(3,4)27)12-13(25-15)14(22-9-11(18)19)26-16(24-12)21-6-2/h11,27H,5-9H2,1-4H3,(H,20,23,25)(H2,21,22,24,26)
InChIKeyXOFFEGYPLVVLAJ-UHFFFAOYSA-N
XLogP2.66
TPSA107.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol (CID 149255538) is 4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol is CCNc1nc(NCC(F)F)c2nc(NCC)nc(CCC(C)(C)O)c2n1.
What is the InChIKey of 4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol?
The InChIKey is XOFFEGYPLVVLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N7O/c1-5-20-15-23-10(7-8-17(3,4)27)12-13(25-15)14(22-9-11(18)19)26-16(24-12)21-6-2/h11,27H,5-9H2,1-4H3,(H,20,23,25)(H2,21,22,24,26).
What are the key properties of 4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol?
4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol has a molecular weight of 383.45 g/mol, XLogP of 2.66, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-difluoroethylamino)-2,6-bis(ethylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 149255538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).