7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine

C25H30FN7O4S — CID 162743186

IUPAC7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine
SMILESNc1nc2c(F)ccc(N3CCc4c(nc(OC5CCS(=O)(=O)CC5)nc4N4CC5CCC(C4)N5)C3)c2o1
InChIInChI=1S/C25H30FN7O4S/c26-18-3-4-20(22-21(18)30-24(27)37-22)32-8-5-17-19(13-32)29-25(36-16-6-9-38(34,35)10-7-16)31-23(17)33-11-14-1-2-15(12-33)28-14/h3-4,14-16,28H,1-2,5-13H2,(H2,27,30)
InChIKeyFTWZZCABHAYLCH-UHFFFAOYSA-N
MW543.63 g/mol
LogP1.80
Rot. Bonds4

About 7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine

7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine (PubChem CID 162743186) has the molecular formula C25H30FN7O4S and a molecular weight of 543.63 g/mol. Its IUPAC name is 7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine
PubChem CID162743186
Molecular FormulaC25H30FN7O4S
Molecular Weight543.63 g/mol
Exact Mass543.21
IUPAC Name7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine
SMILESNc1nc2c(F)ccc(N3CCc4c(nc(OC5CCS(=O)(=O)CC5)nc4N4CC5CCC(C4)N5)C3)c2o1
InChIInChI=1S/C25H30FN7O4S/c26-18-3-4-20(22-21(18)30-24(27)37-22)32-8-5-17-19(13-32)29-25(36-16-6-9-38(34,35)10-7-16)31-23(17)33-11-14-1-2-15(12-33)28-14/h3-4,14-16,28H,1-2,5-13H2,(H2,27,30)
InChIKeyFTWZZCABHAYLCH-UHFFFAOYSA-N
XLogP1.80
TPSA139.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

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CID 58154194

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine?
The IUPAC name of 7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine (CID 162743186) is 7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine.
What is the SMILES notation for 7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine?
The canonical SMILES for 7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine is Nc1nc2c(F)ccc(N3CCc4c(nc(OC5CCS(=O)(=O)CC5)nc4N4CC5CCC(C4)N5)C3)c2o1.
What is the InChIKey of 7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine?
The InChIKey is FTWZZCABHAYLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O4S/c26-18-3-4-20(22-21(18)30-24(27)37-22)32-8-5-17-19(13-32)29-25(36-16-6-9-38(34,35)10-7-16)31-23(17)33-11-14-1-2-15(12-33)28-14/h3-4,14-16,28H,1-2,5-13H2,(H2,27,30).
What are the key properties of 7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine?
7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine has a molecular weight of 543.63 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,1-dioxothian-4-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 162743186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).