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

C15H23F2N7O — CID 147976857

IUPAC4-[4-(2,2-difluoroethylamino)-2,6-bis(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol
SMILESCNc1nc(NCC(F)F)c2nc(NC)nc(CCC(C)(C)O)c2n1
InChIInChI=1S/C15H23F2N7O/c1-15(2,25)6-5-8-10-11(23-13(18-3)21-8)12(20-7-9(16)17)24-14(19-4)22-10/h9,25H,5-7H2,1-4H3,(H,18,21,23)(H2,19,20,22,24)
InChIKeyISLLZUJYXVXQMN-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.88
Rot. Bonds8

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

4-[4-(2,2-difluoroethylamino)-2,6-bis(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol (PubChem CID 147976857) has the molecular formula C15H23F2N7O and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-[4-(2,2-difluoroethylamino)-2,6-bis(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-(2,2-difluoroethylamino)-2,6-bis(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol
PubChem CID147976857
Molecular FormulaC15H23F2N7O
Molecular Weight355.39 g/mol
Exact Mass355.19
IUPAC Name4-[4-(2,2-difluoroethylamino)-2,6-bis(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol
SMILESCNc1nc(NCC(F)F)c2nc(NC)nc(CCC(C)(C)O)c2n1
InChIInChI=1S/C15H23F2N7O/c1-15(2,25)6-5-8-10-11(23-13(18-3)21-8)12(20-7-9(16)17)24-14(19-4)22-10/h9,25H,5-7H2,1-4H3,(H,18,21,23)(H2,19,20,22,24)
InChIKeyISLLZUJYXVXQMN-UHFFFAOYSA-N
XLogP1.88
TPSA107.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.88
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(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[4-(2,2-difluoroethylamino)-2,6-bis(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol (CID 147976857) is 4-[4-(2,2-difluoroethylamino)-2,6-bis(methylamino)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(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-(2,2-difluoroethylamino)-2,6-bis(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol is CNc1nc(NCC(F)F)c2nc(NC)nc(CCC(C)(C)O)c2n1.
What is the InChIKey of 4-[4-(2,2-difluoroethylamino)-2,6-bis(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol?
The InChIKey is ISLLZUJYXVXQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N7O/c1-15(2,25)6-5-8-10-11(23-13(18-3)21-8)12(20-7-9(16)17)24-14(19-4)22-10/h9,25H,5-7H2,1-4H3,(H,18,21,23)(H2,19,20,22,24).
What are the key properties of 4-[4-(2,2-difluoroethylamino)-2,6-bis(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol?
4-[4-(2,2-difluoroethylamino)-2,6-bis(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol has a molecular weight of 355.39 g/mol, XLogP of 1.88, 8 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(methylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 147976857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).