tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate

C21H25F3N8O2 — CID 175947827

IUPACtert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate
SMILESCN(CCn1cc(-c2cnc(Nc3cc(N)nc(C(F)F)n3)cc2F)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25F3N8O2/c1-21(2,3)34-20(33)31(4)5-6-32-11-12(9-27-32)13-10-26-16(7-14(13)22)29-17-8-15(25)28-19(30-17)18(23)24/h7-11,18H,5-6H2,1-4H3,(H3,25,26,28,29,30)
InChIKeyITWOGMNFQOZUSL-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.00
Rot. Bonds7

About tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate (PubChem CID 175947827) has the molecular formula C21H25F3N8O2 and a molecular weight of 478.48 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate
PubChem CID175947827
Molecular FormulaC21H25F3N8O2
Molecular Weight478.48 g/mol
Exact Mass478.21
IUPAC Nametert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate
SMILESCN(CCn1cc(-c2cnc(Nc3cc(N)nc(C(F)F)n3)cc2F)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25F3N8O2/c1-21(2,3)34-20(33)31(4)5-6-32-11-12(9-27-32)13-10-26-16(7-14(13)22)29-17-8-15(25)28-19(30-17)18(23)24/h7-11,18H,5-6H2,1-4H3,(H3,25,26,28,29,30)
InChIKeyITWOGMNFQOZUSL-UHFFFAOYSA-N
XLogP4.00
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate (CID 175947827) is tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate is CN(CCn1cc(-c2cnc(Nc3cc(N)nc(C(F)F)n3)cc2F)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate?
The InChIKey is ITWOGMNFQOZUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N8O2/c1-21(2,3)34-20(33)31(4)5-6-32-11-12(9-27-32)13-10-26-16(7-14(13)22)29-17-8-15(25)28-19(30-17)18(23)24/h7-11,18H,5-6H2,1-4H3,(H3,25,26,28,29,30).
What are the key properties of tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 478.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[6-[[6-amino-2-(difluoromethyl)pyrimidin-4-yl]amino]-4-fluoro-3-pyridinyl]pyrazol-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 175947827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).