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2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C23H35F3N6O2 — CID 156872283

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C23H35F3N6O2/c1-2-32(10-15-3-6-22(7-4-15)13-23(22,25)26)21-19(24)20(29-14-30-21)28-9-16-5-8-31(11-17(16)33)12-18(27)34/h14-17,33H,2-13H2,1H3,(H2,27,34)(H,28,29,30)/t15?,16-,17+,22?/m0/s1
InChIKeyNGJRFRDZPXUSOZ-QOQLHOOGSA-N
MW484.57 g/mol
LogP2.24
Rot. Bonds9

About 2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156872283) has the molecular formula C23H35F3N6O2 and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156872283
Molecular FormulaC23H35F3N6O2
Molecular Weight484.57 g/mol
Exact Mass484.28
IUPAC Name2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C23H35F3N6O2/c1-2-32(10-15-3-6-22(7-4-15)13-23(22,25)26)21-19(24)20(29-14-30-21)28-9-16-5-8-31(11-17(16)33)12-18(27)34/h14-17,33H,2-13H2,1H3,(H2,27,34)(H,28,29,30)/t15?,16-,17+,22?/m0/s1
InChIKeyNGJRFRDZPXUSOZ-QOQLHOOGSA-N
XLogP2.24
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156872283) is 2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F.
What is the InChIKey of 2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is NGJRFRDZPXUSOZ-QOQLHOOGSA-N. The full InChI is InChI=1S/C23H35F3N6O2/c1-2-32(10-15-3-6-22(7-4-15)13-23(22,25)26)21-19(24)20(29-14-30-21)28-9-16-5-8-31(11-17(16)33)12-18(27)34/h14-17,33H,2-13H2,1H3,(H2,27,34)(H,28,29,30)/t15?,16-,17+,22?/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 484.57 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156872283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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