5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile

C25H34F2N6O2 — CID 144547951

IUPAC5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C(C)C(F)F)cc(C#N)c(C)c1C1CN(CC(C)(C)O)C1
InChIInChI=1S/C25H34F2N6O2/c1-13-16(8-28)7-18(21(35-6)19(13)17-9-33(10-17)11-25(4,5)34)15(3)32-24-20(14(2)22(26)27)23(29)30-12-31-24/h7,12,14-15,17,22,34H,9-11H2,1-6H3,(H3,29,30,31,32)
InChIKeyUDXRYUUBEJUZMP-UHFFFAOYSA-N
MW488.58 g/mol
LogP3.96
Rot. Bonds9

About 5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile

5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile (PubChem CID 144547951) has the molecular formula C25H34F2N6O2 and a molecular weight of 488.58 g/mol. Its IUPAC name is 5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile
PubChem CID144547951
Molecular FormulaC25H34F2N6O2
Molecular Weight488.58 g/mol
Exact Mass488.27
IUPAC Name5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile
SMILESCOc1c(C(C)Nc2ncnc(N)c2C(C)C(F)F)cc(C#N)c(C)c1C1CN(CC(C)(C)O)C1
InChIInChI=1S/C25H34F2N6O2/c1-13-16(8-28)7-18(21(35-6)19(13)17-9-33(10-17)11-25(4,5)34)15(3)32-24-20(14(2)22(26)27)23(29)30-12-31-24/h7,12,14-15,17,22,34H,9-11H2,1-6H3,(H3,29,30,31,32)
InChIKeyUDXRYUUBEJUZMP-UHFFFAOYSA-N
XLogP3.96
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile with MolForge

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Related Compounds

5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-methoxy-2-methyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]benzonitrile
CID 71509957
(2R)-2-[3-[3-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-cyano-2-methoxy-6-methylphenyl]azetidin-1-yl]-N-methylpropanamide
CID 89420670
5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(azetidin-3-yl)-4-methoxy-2-methylbenzonitrile
CID 86677720
4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile
CID 130253858
5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile
CID 86677689
2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
CID 90385093
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-3-methoxy-6-methylbenzonitrile
CID 90376659
2-[(6-amino-5-methoxypyrimidin-4-yl)amino]-5-fluorobenzonitrile
CID 82684581
N-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine
CID 57379852
2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)
CID 71509659
1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 172840638
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-methoxy-2-[1-(2-oxopropyl)azetidin-3-yl]benzonitrile
CID 144548012

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile?
The IUPAC name of 5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile (CID 144547951) is 5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile.
What is the SMILES notation for 5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile?
The canonical SMILES for 5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile is COc1c(C(C)Nc2ncnc(N)c2C(C)C(F)F)cc(C#N)c(C)c1C1CN(CC(C)(C)O)C1.
What is the InChIKey of 5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile?
The InChIKey is UDXRYUUBEJUZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N6O2/c1-13-16(8-28)7-18(21(35-6)19(13)17-9-33(10-17)11-25(4,5)34)15(3)32-24-20(14(2)22(26)27)23(29)30-12-31-24/h7,12,14-15,17,22,34H,9-11H2,1-6H3,(H3,29,30,31,32).
What are the key properties of 5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile?
5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile has a molecular weight of 488.58 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[6-amino-5-(1,1-difluoropropan-2-yl)pyrimidin-4-yl]amino]ethyl]-3-[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-4-methoxy-2-methylbenzonitrile is sourced from PubChem (CID 144547951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).