1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one

C25H34F3N9O2 — CID 123694976

IUPAC1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one
SMILESCC(C)CC(CC1CCCN1)Nc1nc(Nc2cc(-n3nnn(C)c3=O)c(OCC(C)F)cc2F)ncc1F
InChIInChI=1S/C25H34F3N9O2/c1-14(2)8-17(9-16-6-5-7-29-16)31-23-19(28)12-30-24(33-23)32-20-11-21(37-25(38)36(4)34-35-37)22(10-18(20)27)39-13-15(3)26/h10-12,14-17,29H,5-9,13H2,1-4H3,(H2,30,31,32,33)
InChIKeyBQEHEAFLQWJUQR-UHFFFAOYSA-N
MW549.60 g/mol
LogP3.48
Rot. Bonds12

About 1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one

1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 123694976) has the molecular formula C25H34F3N9O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is 1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID123694976
Molecular FormulaC25H34F3N9O2
Molecular Weight549.60 g/mol
Exact Mass549.28
IUPAC Name1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one
SMILESCC(C)CC(CC1CCCN1)Nc1nc(Nc2cc(-n3nnn(C)c3=O)c(OCC(C)F)cc2F)ncc1F
InChIInChI=1S/C25H34F3N9O2/c1-14(2)8-17(9-16-6-5-7-29-16)31-23-19(28)12-30-24(33-23)32-20-11-21(37-25(38)36(4)34-35-37)22(10-18(20)27)39-13-15(3)26/h10-12,14-17,29H,5-9,13H2,1-4H3,(H2,30,31,32,33)
InChIKeyBQEHEAFLQWJUQR-UHFFFAOYSA-N
XLogP3.48
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one with MolForge

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Related Compounds

1-[4-fluoro-5-[[5-fluoro-4-(methylideneamino)pyrimidin-2-yl]amino]-2-(2-hydroxypropoxy)phenyl]-4-methyltetrazol-5-one
CID 123648660
1-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-(2,3-dihydroxypropoxy)-4-fluorophenyl]-4-methyltetrazol-5-one
CID 129253668
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile
CID 90199069
1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-4-fluoro-2-(2-hydroxyethoxy)phenyl]-4-methyltetrazol-5-one
CID 71811556
1-[5-[[4-[(8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-fluoro-2-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyltetrazol-5-one
CID 123255560
1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-4-fluoro-2-(oxetan-3-yloxy)phenyl]-4-methyltetrazol-5-one
CID 71811728
1-[5-[[4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]-4-fluoro-2-[(3R)-oxolan-3-yl]oxyphenyl]-4-methyltetrazol-5-one
CID 134223205
1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-isocyanopyrimidin-2-yl]amino]-4-fluoro-2-[(2S)-2-hydroxypropoxy]phenyl]-4-(trideuteriomethyl)tetrazol-5-one
CID 140623769
1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one
CID 90199021
1-[4-fluoro-2-[(2R)-2-hydroxypropoxy]-5-propan-2-ylphenyl]-4-methyltetrazol-5-one
CID 134331823
1-[5-[[4-[[(7S,8aS)-8a-amino-5,5-dimethyl-1,2,3,6,7,8-hexahydroindolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-bromo-4-fluorophenyl]-4-methyltetrazol-5-one
CID 121300628
1-[5-[[4-[[(2S,7R,8aR)-2-fluoro-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-4-methyltetrazol-5-one
CID 71811518

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one (CID 123694976) is 1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one is CC(C)CC(CC1CCCN1)Nc1nc(Nc2cc(-n3nnn(C)c3=O)c(OCC(C)F)cc2F)ncc1F.
What is the InChIKey of 1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is BQEHEAFLQWJUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N9O2/c1-14(2)8-17(9-16-6-5-7-29-16)31-23-19(28)12-30-24(33-23)32-20-11-21(37-25(38)36(4)34-35-37)22(10-18(20)27)39-13-15(3)26/h10-12,14-17,29H,5-9,13H2,1-4H3,(H2,30,31,32,33).
What are the key properties of 1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one?
1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 549.60 g/mol, XLogP of 3.48, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-[[5-fluoro-4-[(4-methyl-1-pyrrolidin-2-ylpentan-2-yl)amino]pyrimidin-2-yl]amino]-2-(2-fluoropropoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 123694976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).