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

C24H31F2N9O3 — CID 71811556

IUPAC1-[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
SMILESCn1nnn(-c2cc(Nc3ncc(F)c(N[C@@H]4C[C@@H]5CCCN5C(C)(C)C4)n3)c(F)cc2OCCO)c1=O
InChIInChI=1S/C24H31F2N9O3/c1-24(2)12-14(9-15-5-4-6-34(15)24)28-21-17(26)13-27-22(30-21)29-18-11-19(35-23(37)33(3)31-32-35)20(10-16(18)25)38-8-7-36/h10-11,13-15,36H,4-9,12H2,1-3H3,(H2,27,28,29,30)/t14-,15+/m1/s1
InChIKeyRSYAOTAOWSFUSI-CABCVRRESA-N
MW531.57 g/mol
LogP1.97
Rot. Bonds8

About 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

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 (PubChem CID 71811556) has the molecular formula C24H31F2N9O3 and a molecular weight of 531.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID71811556
Molecular FormulaC24H31F2N9O3
Molecular Weight531.57 g/mol
Exact Mass531.25
IUPAC Name1-[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
SMILESCn1nnn(-c2cc(Nc3ncc(F)c(N[C@@H]4C[C@@H]5CCCN5C(C)(C)C4)n3)c(F)cc2OCCO)c1=O
InChIInChI=1S/C24H31F2N9O3/c1-24(2)12-14(9-15-5-4-6-34(15)24)28-21-17(26)13-27-22(30-21)29-18-11-19(35-23(37)33(3)31-32-35)20(10-16(18)25)38-8-7-36/h10-11,13-15,36H,4-9,12H2,1-3H3,(H2,27,28,29,30)/t14-,15+/m1/s1
InChIKeyRSYAOTAOWSFUSI-CABCVRRESA-N
XLogP1.97
TPSA135.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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-fluoropyrimidin-2-yl]amino]-4-fluoro-2-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyltetrazol-5-one;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-hydroxyphenyl]-4-methyltetrazol-5-one;1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-(2-hydroxy-2-methylpropyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-fluoro-2-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyltetrazol-5-one
CID 161131676
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]-2-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-4-methyltetrazol-5-one
CID 71811640
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-[[(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
4-[[4-[[(7R,8aR)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-5-fluoro-2-(5-methyltetrazol-1-yl)phenol
CID 136619670
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
3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol
CID 71811284
2-N-[4-cyclopropyl-2-fluoro-5-(tetrazol-1-yl)phenyl]-4-N-(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)-5-fluoropyrimidine-2,4-diamine
CID 71811479
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-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-(oxetan-3-yloxy)phenyl]-4-methyltetrazol-5-one
CID 53237808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nnn(-c2cc(Nc3ncc(F)c(N[C@@H]4C[C@@H]5CCCN5C(C)(C)C4)n3)c(F)cc2OCCO)c1=O.
What is the InChIKey of 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?
The InChIKey is RSYAOTAOWSFUSI-CABCVRRESA-N. The full InChI is InChI=1S/C24H31F2N9O3/c1-24(2)12-14(9-15-5-4-6-34(15)24)28-21-17(26)13-27-22(30-21)29-18-11-19(35-23(37)33(3)31-32-35)20(10-16(18)25)38-8-7-36/h10-11,13-15,36H,4-9,12H2,1-3H3,(H2,27,28,29,30)/t14-,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 531.57 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71811556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).