3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol

C24H31ClFN5O2 — CID 123398596

IUPAC3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol
SMILESCC1(C)CCC2CC(Nc3nc(Nc4ccc(OC5CC(O)C5)c(Cl)c4)ncc3F)CCN21
InChIInChI=1S/C24H31ClFN5O2/c1-24(2)7-5-16-9-15(6-8-31(16)24)28-22-20(26)13-27-23(30-22)29-14-3-4-21(19(25)10-14)33-18-11-17(32)12-18/h3-4,10,13,15-18,32H,5-9,11-12H2,1-2H3,(H2,27,28,29,30)
InChIKeyNNRKOTVOYJLNEQ-UHFFFAOYSA-N
MW476.00 g/mol
LogP4.73
Rot. Bonds6

About 3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol

3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol (PubChem CID 123398596) has the molecular formula C24H31ClFN5O2 and a molecular weight of 476.00 g/mol. Its IUPAC name is 3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol
PubChem CID123398596
Molecular FormulaC24H31ClFN5O2
Molecular Weight476.00 g/mol
Exact Mass475.22
IUPAC Name3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol
SMILESCC1(C)CCC2CC(Nc3nc(Nc4ccc(OC5CC(O)C5)c(Cl)c4)ncc3F)CCN21
InChIInChI=1S/C24H31ClFN5O2/c1-24(2)7-5-16-9-15(6-8-31(16)24)28-22-20(26)13-27-23(30-22)29-14-3-4-21(19(25)10-14)33-18-11-17(32)12-18/h3-4,10,13,15-18,32H,5-9,11-12H2,1-2H3,(H2,27,28,29,30)
InChIKeyNNRKOTVOYJLNEQ-UHFFFAOYSA-N
XLogP4.73
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol with MolForge

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Related Compounds

3-[4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylphenoxy]cyclobutan-1-ol
CID 123822888
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665935
3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane
CID 143149918
methyl 3-[4-[[2-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2,6,6-tetramethylpiperidin-1-yl]prop-2-enoate
CID 91354106
2-[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-chlorophenoxy]ethanol;2-(4-amino-2-chlorophenoxy)ethanol;tert-butyl-[2-(2-chloro-4-nitrophenoxy)ethoxy]-dimethylsilane;2-chloro-1-fluoro-4-nitrobenzene
CID 161466843
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
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
5-fluoro-2-N-[3-fluoro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68668794
2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68669142
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
[2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67144067
(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 3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol?
The IUPAC name of 3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol (CID 123398596) is 3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol?
The canonical SMILES for 3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol is CC1(C)CCC2CC(Nc3nc(Nc4ccc(OC5CC(O)C5)c(Cl)c4)ncc3F)CCN21.
What is the InChIKey of 3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol?
The InChIKey is NNRKOTVOYJLNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN5O2/c1-24(2)7-5-16-9-15(6-8-31(16)24)28-22-20(26)13-27-23(30-22)29-14-3-4-21(19(25)10-14)33-18-11-17(32)12-18/h3-4,10,13,15-18,32H,5-9,11-12H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol?
3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol has a molecular weight of 476.00 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[[4-[(3,3-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]cyclobutan-1-ol is sourced from PubChem (CID 123398596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).