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

C32H46FN9O — CID 126576639

About 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

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 (PubChem CID 126576639) has the molecular formula C32H46FN9O and a molecular weight of 591.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126576639
• Molecular Formula: C32H46FN9O
• Molecular Weight: 591.78 g/mol
• Exact Mass: 591.38
• IUPAC Name: 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
• SMILES: CCC(CC)CC1CC2C(C)C(Nc3nc(Nc4ccc(C5CC5)c(-n5nnn(C)c5=O)c4)ncc3F)CC(C)(C)N2C1
• InChI: InChI=1S/C32H46FN9O/c1-7-20(8-2)13-21-14-27-19(3)26(16-32(4,5)41(27)18-21)36-29-25(33)17-34-30(37-29)35-23-11-12-24(22-9-10-22)28(15-23)42-31(43)40(6)38-39-42/h11-12,15,17,19-22,26-27H,7-10,13-14,16,18H2,1-6H3,(H2,34,35,36,37)
• InChIKey: OMUPOBGXKOUDOB-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(CC)CC1CC2C(C)C(Nc3nc(Nc4ccc(C5CC5)c(-n5nnn(C)c5=O)c4)ncc3F)CC(C)(C)N2C1.

What is the InChIKey of 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?

The InChIKey is OMUPOBGXKOUDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46FN9O/c1-7-20(8-2)13-21-14-27-19(3)26(16-32(4,5)41(27)18-21)36-29-25(33)17-34-30(37-29)35-23-11-12-24(22-9-10-22)28(15-23)42-31(43)40(6)38-39-42/h11-12,15,17,19-22,26-27H,7-10,13-14,16,18H2,1-6H3,(H2,34,35,36,37).

What are the key properties of 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?

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 has a molecular weight of 591.78 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 126576639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).