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

C24H36F3N5O2 — CID 165083011

IUPAC1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
SMILESCCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NCC2CCN(CC(C)=O)CC2O)c1F
InChIInChI=1S/C24H36F3N5O2/c1-3-32(12-17-4-7-23(8-5-17)14-24(23,26)27)22-20(25)21(29-15-30-22)28-10-18-6-9-31(11-16(2)33)13-19(18)34/h15,17-19,34H,3-14H2,1-2H3,(H,28,29,30)
InChIKeyXKBLBPWGUMFXHI-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.34
Rot. Bonds9

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

1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one (PubChem CID 165083011) has the molecular formula C24H36F3N5O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
PubChem CID165083011
Molecular FormulaC24H36F3N5O2
Molecular Weight483.58 g/mol
Exact Mass483.28
IUPAC Name1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
SMILESCCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NCC2CCN(CC(C)=O)CC2O)c1F
InChIInChI=1S/C24H36F3N5O2/c1-3-32(12-17-4-7-23(8-5-17)14-24(23,26)27)22-20(25)21(29-15-30-22)28-10-18-6-9-31(11-16(2)33)13-19(18)34/h15,17-19,34H,3-14H2,1-2H3,(H,28,29,30)
InChIKeyXKBLBPWGUMFXHI-UHFFFAOYSA-N
XLogP3.34
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?
The IUPAC name of 1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one (CID 165083011) is 1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one is CCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NCC2CCN(CC(C)=O)CC2O)c1F.
What is the InChIKey of 1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?
The InChIKey is XKBLBPWGUMFXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F3N5O2/c1-3-32(12-17-4-7-23(8-5-17)14-24(23,26)27)22-20(25)21(29-15-30-22)28-10-18-6-9-31(11-16(2)33)13-19(18)34/h15,17-19,34H,3-14H2,1-2H3,(H,28,29,30).
What are the key properties of 1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?
1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one has a molecular weight of 483.58 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]propan-2-one is sourced from PubChem (CID 165083011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).