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

C21H32F3N5O — CID 156872249

IUPAC(3S,4S)-4-[[[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(NC[C@@H]2CCNC[C@H]2O)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)/t14?,15-,16+,20?/m0/s1
InChIKeyNFIMYJNLNUFXDP-QNBXZPKWSA-N
MW427.52 g/mol
LogP3.04
Rot. Bonds7

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

(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol (PubChem CID 156872249) has the molecular formula C21H32F3N5O and a molecular weight of 427.52 g/mol. Its IUPAC name is (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
PubChem CID156872249
Molecular FormulaC21H32F3N5O
Molecular Weight427.52 g/mol
Exact Mass427.26
IUPAC Name(3S,4S)-4-[[[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(NC[C@@H]2CCNC[C@H]2O)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)/t14?,15-,16+,20?/m0/s1
InChIKeyNFIMYJNLNUFXDP-QNBXZPKWSA-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 (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-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 (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol (CID 156872249) is (3S,4S)-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 (3S,4S)-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 (3S,4S)-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(NC[C@@H]2CCNC[C@H]2O)c1F.
What is the InChIKey of (3S,4S)-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-QNBXZPKWSA-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)/t14?,15-,16+,20?/m0/s1.
What are the key properties of (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol?
(3S,4S)-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 (3S,4S)-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 156872249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).