4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride

C30H42ClFN6O3 — CID 171774206

IUPAC4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride
SMILESCC(C)N(C(=O)c1ccc(Oc2cncnc2N2CC3(CCN(C[C@@H]4CC[C@@H](N)CO4)CC3)C2)c(F)c1)C1CC1.Cl
InChIInChI=1S/C30H41FN6O3.ClH/c1-20(2)37(23-5-6-23)29(38)21-3-8-26(25(31)13-21)40-27-14-33-19-34-28(27)36-17-30(18-36)9-11-35(12-10-30)15-24-7-4-22(32)16-39-24;/h3,8,13-14,19-20,22-24H,4-7,9-12,15-18,32H2,1-2H3;1H/t22-,24+;/m1./s1
InChIKeyBZSVAQMXQLVGRD-UTSIGBCTSA-N
MW589.16 g/mol
LogP4.25
Rot. Bonds8

About 4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride

4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride (PubChem CID 171774206) has the molecular formula C30H42ClFN6O3 and a molecular weight of 589.16 g/mol. Its IUPAC name is 4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride
PubChem CID171774206
Molecular FormulaC30H42ClFN6O3
Molecular Weight589.16 g/mol
Exact Mass588.30
IUPAC Name4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride
SMILESCC(C)N(C(=O)c1ccc(Oc2cncnc2N2CC3(CCN(C[C@@H]4CC[C@@H](N)CO4)CC3)C2)c(F)c1)C1CC1.Cl
InChIInChI=1S/C30H41FN6O3.ClH/c1-20(2)37(23-5-6-23)29(38)21-3-8-26(25(31)13-21)40-27-14-33-19-34-28(27)36-17-30(18-36)9-11-35(12-10-30)15-24-7-4-22(32)16-39-24;/h3,8,13-14,19-20,22-24H,4-7,9-12,15-18,32H2,1-2H3;1H/t22-,24+;/m1./s1
InChIKeyBZSVAQMXQLVGRD-UTSIGBCTSA-N
XLogP4.25
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.16
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride?
The IUPAC name of 4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride (CID 171774206) is 4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride?
The canonical SMILES for 4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride is CC(C)N(C(=O)c1ccc(Oc2cncnc2N2CC3(CCN(C[C@@H]4CC[C@@H](N)CO4)CC3)C2)c(F)c1)C1CC1.Cl.
What is the InChIKey of 4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride?
The InChIKey is BZSVAQMXQLVGRD-UTSIGBCTSA-N. The full InChI is InChI=1S/C30H41FN6O3.ClH/c1-20(2)37(23-5-6-23)29(38)21-3-8-26(25(31)13-21)40-27-14-33-19-34-28(27)36-17-30(18-36)9-11-35(12-10-30)15-24-7-4-22(32)16-39-24;/h3,8,13-14,19-20,22-24H,4-7,9-12,15-18,32H2,1-2H3;1H/t22-,24+;/m1./s1.
What are the key properties of 4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride?
4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride has a molecular weight of 589.16 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[[(2S,5R)-5-aminooxan-2-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-cyclopropyl-3-fluoro-N-propan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 171774206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).