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

C24H29F2N9 — CID 71811479

IUPAC2-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
SMILESCC1(C)CC(Nc2nc(Nc3cc(-n4cnnn4)c(C4CC4)cc3F)ncc2F)CC2CCCN21
InChIInChI=1S/C24H29F2N9/c1-24(2)11-15(8-16-4-3-7-34(16)24)29-22-19(26)12-27-23(31-22)30-20-10-21(35-13-28-32-33-35)17(9-18(20)25)14-5-6-14/h9-10,12-16H,3-8,11H2,1-2H3,(H2,27,29,30,31)
InChIKeyJIAFMXJQYGDOSX-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.17
Rot. Bonds6

About 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

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 (PubChem CID 71811479) has the molecular formula C24H29F2N9 and a molecular weight of 481.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID71811479
Molecular FormulaC24H29F2N9
Molecular Weight481.56 g/mol
Exact Mass481.25
IUPAC Name2-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
SMILESCC1(C)CC(Nc2nc(Nc3cc(-n4cnnn4)c(C4CC4)cc3F)ncc2F)CC2CCCN21
InChIInChI=1S/C24H29F2N9/c1-24(2)11-15(8-16-4-3-7-34(16)24)29-22-19(26)12-27-23(31-22)30-20-10-21(35-13-28-32-33-35)17(9-18(20)25)14-5-6-14/h9-10,12-16H,3-8,11H2,1-2H3,(H2,27,29,30,31)
InChIKeyJIAFMXJQYGDOSX-UHFFFAOYSA-N
XLogP4.17
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-N-[4-cyclopropyl-2-fluoro-5-(tetrazol-1-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 58065790
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
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
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-[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-cyano-4-[(5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]pyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-1-diazenyl-3-methylurea
CID 123177174
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
N-[5-[[4-[[(2R,7R,8aR)-2-hydroxy-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorophenyl]-N-[(Z)-dimethylaminodiazenyl]formamide
CID 134228804
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
2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 66683871

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(Nc2nc(Nc3cc(-n4cnnn4)c(C4CC4)cc3F)ncc2F)CC2CCCN21.
What is the InChIKey of 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?
The InChIKey is JIAFMXJQYGDOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N9/c1-24(2)11-15(8-16-4-3-7-34(16)24)29-22-19(26)12-27-23(31-22)30-20-10-21(35-13-28-32-33-35)17(9-18(20)25)14-5-6-14/h9-10,12-16H,3-8,11H2,1-2H3,(H2,27,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 481.56 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71811479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).