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

C30H41FN6O3 — CID 171774207

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
SMILESCC(C)N(C(=O)c1ccc(Oc2cncnc2N2CC3(CCN(C[C@@H]4CC[C@@H](N)CO4)CC3)C2)c(F)c1)C1CC1
InChIInChI=1S/C30H41FN6O3/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/t22-,24+/m1/s1
InChIKeyVQOFEWXECYCWGM-VWNXMTODSA-N
MW552.70 g/mol
LogP3.83
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

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 (PubChem CID 171774207) has the molecular formula C30H41FN6O3 and a molecular weight of 552.70 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.

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
PubChem CID171774207
Molecular FormulaC30H41FN6O3
Molecular Weight552.70 g/mol
Exact Mass552.32
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
SMILESCC(C)N(C(=O)c1ccc(Oc2cncnc2N2CC3(CCN(C[C@@H]4CC[C@@H](N)CO4)CC3)C2)c(F)c1)C1CC1
InChIInChI=1S/C30H41FN6O3/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/t22-,24+/m1/s1
InChIKeyVQOFEWXECYCWGM-VWNXMTODSA-N
XLogP3.83
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 53.83
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 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-[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?
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 (CID 171774207) 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.
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?
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 is CC(C)N(C(=O)c1ccc(Oc2cncnc2N2CC3(CCN(C[C@@H]4CC[C@@H](N)CO4)CC3)C2)c(F)c1)C1CC1.
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?
The InChIKey is VQOFEWXECYCWGM-VWNXMTODSA-N. The full InChI is InChI=1S/C30H41FN6O3/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/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?
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 has a molecular weight of 552.70 g/mol, XLogP of 3.83, 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 is sourced from PubChem (CID 171774207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).