2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide

C25H30F4N4O4 — CID 138750684

IUPAC2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide
SMILESC=C(CCF)NC(=O)Cc1ncnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c1C1OCCO1
InChIInChI=1S/C25H30F4N4O4/c1-14(8-9-26)32-19(34)12-18-20(23-36-10-11-37-23)22(31-13-30-18)33-15(2)16-6-5-7-17(21(16)27)25(28,29)24(3,4)35/h5-7,13,15,23,35H,1,8-12H2,2-4H3,(H,32,34)(H,30,31,33)/t15-/m1/s1
InChIKeyUXAUMJDYGUUVRA-OAHLLOKOSA-N
MW526.53 g/mol
LogP4.23
Rot. Bonds11

About 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide

2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide (PubChem CID 138750684) has the molecular formula C25H30F4N4O4 and a molecular weight of 526.53 g/mol. Its IUPAC name is 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide
PubChem CID138750684
Molecular FormulaC25H30F4N4O4
Molecular Weight526.53 g/mol
Exact Mass526.22
IUPAC Name2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide
SMILESC=C(CCF)NC(=O)Cc1ncnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c1C1OCCO1
InChIInChI=1S/C25H30F4N4O4/c1-14(8-9-26)32-19(34)12-18-20(23-36-10-11-37-23)22(31-13-30-18)33-15(2)16-6-5-7-17(21(16)27)25(28,29)24(3,4)35/h5-7,13,15,23,35H,1,8-12H2,2-4H3,(H,32,34)(H,30,31,33)/t15-/m1/s1
InChIKeyUXAUMJDYGUUVRA-OAHLLOKOSA-N
XLogP4.23
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide?
The IUPAC name of 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide (CID 138750684) is 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide.
What is the SMILES notation for 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide?
The canonical SMILES for 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide is C=C(CCF)NC(=O)Cc1ncnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c1C1OCCO1.
What is the InChIKey of 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide?
The InChIKey is UXAUMJDYGUUVRA-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30F4N4O4/c1-14(8-9-26)32-19(34)12-18-20(23-36-10-11-37-23)22(31-13-30-18)33-15(2)16-6-5-7-17(21(16)27)25(28,29)24(3,4)35/h5-7,13,15,23,35H,1,8-12H2,2-4H3,(H,32,34)(H,30,31,33)/t15-/m1/s1.
What are the key properties of 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide?
2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide has a molecular weight of 526.53 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-(4-fluorobut-1-en-2-yl)acetamide is sourced from PubChem (CID 138750684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).