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

C18H27F4N7O — CID 158539629

IUPAC4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol
SMILESCCCNc1nc(NCC(F)F)nc2c(CCC(C)(C)O)nc(NCC(F)F)nc12
InChIInChI=1S/C18H27F4N7O/c1-4-7-23-15-14-13(27-17(29-15)25-9-12(21)22)10(5-6-18(2,3)30)26-16(28-14)24-8-11(19)20/h11-12,30H,4-9H2,1-3H3,(H,24,26,28)(H2,23,25,27,29)
InChIKeyHOIYVEPBVWKNSH-UHFFFAOYSA-N
MW433.45 g/mol
LogP3.30
Rot. Bonds12

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

4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol (PubChem CID 158539629) has the molecular formula C18H27F4N7O and a molecular weight of 433.45 g/mol. Its IUPAC name is 4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol
PubChem CID158539629
Molecular FormulaC18H27F4N7O
Molecular Weight433.45 g/mol
Exact Mass433.22
IUPAC Name4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol
SMILESCCCNc1nc(NCC(F)F)nc2c(CCC(C)(C)O)nc(NCC(F)F)nc12
InChIInChI=1S/C18H27F4N7O/c1-4-7-23-15-14-13(27-17(29-15)25-9-12(21)22)10(5-6-18(2,3)30)26-16(28-14)24-8-11(19)20/h11-12,30H,4-9H2,1-3H3,(H,24,26,28)(H2,23,25,27,29)
InChIKeyHOIYVEPBVWKNSH-UHFFFAOYSA-N
XLogP3.30
TPSA107.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol (CID 158539629) is 4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol is CCCNc1nc(NCC(F)F)nc2c(CCC(C)(C)O)nc(NCC(F)F)nc12.
What is the InChIKey of 4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol?
The InChIKey is HOIYVEPBVWKNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F4N7O/c1-4-7-23-15-14-13(27-17(29-15)25-9-12(21)22)10(5-6-18(2,3)30)26-16(28-14)24-8-11(19)20/h11-12,30H,4-9H2,1-3H3,(H,24,26,28)(H2,23,25,27,29).
What are the key properties of 4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol?
4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol has a molecular weight of 433.45 g/mol, XLogP of 3.30, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(2,2-difluoroethylamino)-4-(propylamino)pyrimido[5,4-d]pyrimidin-8-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 158539629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).