1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one

C26H34FN9O — CID 118909172

IUPAC1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
SMILESCC1C(Nc2nc(Nc3ccc(C4CC4)c(-n4nnn(C)c4=O)c3)ncc2F)CC(C)(C)N2CCCC12
InChIInChI=1S/C26H34FN9O/c1-15-20(13-26(2,3)35-11-5-6-21(15)35)30-23-19(27)14-28-24(31-23)29-17-9-10-18(16-7-8-16)22(12-17)36-25(37)34(4)32-33-36/h9-10,12,14-16,20-21H,5-8,11,13H2,1-4H3,(H2,28,29,30,31)
InChIKeyHNARQPRUPYMVDE-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.58
Rot. Bonds6

About 1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one

1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one (PubChem CID 118909172) has the molecular formula C26H34FN9O and a molecular weight of 507.62 g/mol. Its IUPAC name is 1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
PubChem CID118909172
Molecular FormulaC26H34FN9O
Molecular Weight507.62 g/mol
Exact Mass507.29
IUPAC Name1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
SMILESCC1C(Nc2nc(Nc3ccc(C4CC4)c(-n4nnn(C)c4=O)c3)ncc2F)CC(C)(C)N2CCCC12
InChIInChI=1S/C26H34FN9O/c1-15-20(13-26(2,3)35-11-5-6-21(15)35)30-23-19(27)14-28-24(31-23)29-17-9-10-18(16-7-8-16)22(12-17)36-25(37)34(4)32-33-36/h9-10,12,14-16,20-21H,5-8,11,13H2,1-4H3,(H2,28,29,30,31)
InChIKeyHNARQPRUPYMVDE-UHFFFAOYSA-N
XLogP3.58
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

1-[2-cyclopropyl-5-[[4-[[2-(2-ethylbutyl)-5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
CID 126576639
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-[[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
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
1-[3-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
CID 53237353
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-[[(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-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 53239180
methyl 5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(4-methyl-5-oxotetrazol-1-yl)benzoate
CID 53239614
1-[2-cyclopropyl-4-fluoro-5-[[5-isocyano-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one
CID 58287198
(7R,8aS)-N-(2-chloro-5-fluoropyrimidin-4-yl)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-amine;6-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2,2,4-trimethyl-1,4-benzoxazin-3-one;6-amino-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 159330796

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one (CID 118909172) is 1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one is CC1C(Nc2nc(Nc3ccc(C4CC4)c(-n4nnn(C)c4=O)c3)ncc2F)CC(C)(C)N2CCCC12.
What is the InChIKey of 1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one?
The InChIKey is HNARQPRUPYMVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN9O/c1-15-20(13-26(2,3)35-11-5-6-21(15)35)30-23-19(27)14-28-24(31-23)29-17-9-10-18(16-7-8-16)22(12-17)36-25(37)34(4)32-33-36/h9-10,12,14-16,20-21H,5-8,11,13H2,1-4H3,(H2,28,29,30,31).
What are the key properties of 1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one?
1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one has a molecular weight of 507.62 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-5-[[5-fluoro-4-[(5,5,8-trimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118909172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).