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

C25H34FN5O2 — CID 123822888

IUPAC3-[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
SMILESCc1cc(Nc2ncc(F)c(NC3CCN4C(CCC4(C)C)C3)n2)ccc1OC1CC(O)C1
InChIInChI=1S/C25H34FN5O2/c1-15-10-16(4-5-22(15)33-20-12-19(32)13-20)29-24-27-14-21(26)23(30-24)28-17-7-9-31-18(11-17)6-8-25(31,2)3/h4-5,10,14,17-20,32H,6-9,11-13H2,1-3H3,(H2,27,28,29,30)
InChIKeyMZKJSMSFVKEPOK-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.39
Rot. Bonds6

About 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

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 (PubChem CID 123822888) has the molecular formula C25H34FN5O2 and a molecular weight of 455.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID123822888
Molecular FormulaC25H34FN5O2
Molecular Weight455.58 g/mol
Exact Mass455.27
IUPAC Name3-[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
SMILESCc1cc(Nc2ncc(F)c(NC3CCN4C(CCC4(C)C)C3)n2)ccc1OC1CC(O)C1
InChIInChI=1S/C25H34FN5O2/c1-15-10-16(4-5-22(15)33-20-12-19(32)13-20)29-24-27-14-21(26)23(30-24)28-17-7-9-31-18(11-17)6-8-25(31,2)3/h4-5,10,14,17-20,32H,6-9,11-13H2,1-3H3,(H2,27,28,29,30)
InChIKeyMZKJSMSFVKEPOK-UHFFFAOYSA-N
XLogP4.39
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[[(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
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
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381764
3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 66890408
methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
CID 66873221
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-[(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
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
2-N-[3-(difluoromethoxy)-4-(oxan-4-yloxy)phenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 67143537

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncc(F)c(NC3CCN4C(CCC4(C)C)C3)n2)ccc1OC1CC(O)C1.
What is the InChIKey of 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?
The InChIKey is MZKJSMSFVKEPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O2/c1-15-10-16(4-5-22(15)33-20-12-19(32)13-20)29-24-27-14-21(26)23(30-24)28-17-7-9-31-18(11-17)6-8-25(31,2)3/h4-5,10,14,17-20,32H,6-9,11-13H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 455.58 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123822888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).