4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol

C21H32F3N5O — CID 166771459

IUPAC4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
SMILESCCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NCC2CCNCC2O)c1F
InChIInChI=1S/C21H32F3N5O/c1-2-29(11-14-3-6-20(7-4-14)12-21(20,23)24)19-17(22)18(27-13-28-19)26-9-15-5-8-25-10-16(15)30/h13-16,25,30H,2-12H2,1H3,(H,26,27,28)
InChIKeyNFIMYJNLNUFXDP-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.04
Rot. Bonds7

About 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol

4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol (PubChem CID 166771459) has the molecular formula C21H32F3N5O and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
PubChem CID166771459
Molecular FormulaC21H32F3N5O
Molecular Weight427.52 g/mol
Exact Mass427.26
IUPAC Name4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
SMILESCCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NCC2CCNCC2O)c1F
InChIInChI=1S/C21H32F3N5O/c1-2-29(11-14-3-6-20(7-4-14)12-21(20,23)24)19-17(22)18(27-13-28-19)26-9-15-5-8-25-10-16(15)30/h13-16,25,30H,2-12H2,1H3,(H,26,27,28)
InChIKeyNFIMYJNLNUFXDP-UHFFFAOYSA-N
XLogP3.04
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol (CID 166771459) is 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol is CCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NCC2CCNCC2O)c1F.
What is the InChIKey of 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The InChIKey is NFIMYJNLNUFXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O/c1-2-29(11-14-3-6-20(7-4-14)12-21(20,23)24)19-17(22)18(27-13-28-19)26-9-15-5-8-25-10-16(15)30/h13-16,25,30H,2-12H2,1H3,(H,26,27,28).
What are the key properties of 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol?
4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol has a molecular weight of 427.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 166771459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).