N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide

C33H36FN7O2 — CID 71023899

IUPACN-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide
SMILESCc1ccc(NC(=O)c2cc(CF)cc(OC3CCN(C)CC3)c2)cc1Nc1ncccc1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C33H36FN7O2/c1-21-5-6-25(39-33(42)23-14-22(19-34)15-27(16-23)43-26-9-12-41(2)13-10-26)17-29(21)40-32-28(4-3-11-35-32)30-18-31(37-20-36-30)38-24-7-8-24/h3-6,11,14-18,20,24,26H,7-10,12-13,19H2,1-2H3,(H,35,40)(H,39,42)(H,36,37,38)
InChIKeyBPCXGZGJAIZKBM-UHFFFAOYSA-N
MW581.70 g/mol
LogP6.36
Rot. Bonds10

About N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide

N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide (PubChem CID 71023899) has the molecular formula C33H36FN7O2 and a molecular weight of 581.70 g/mol. Its IUPAC name is N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide
PubChem CID71023899
Molecular FormulaC33H36FN7O2
Molecular Weight581.70 g/mol
Exact Mass581.29
IUPAC NameN-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide
SMILESCc1ccc(NC(=O)c2cc(CF)cc(OC3CCN(C)CC3)c2)cc1Nc1ncccc1-c1cc(NC2CC2)ncn1
InChIInChI=1S/C33H36FN7O2/c1-21-5-6-25(39-33(42)23-14-22(19-34)15-27(16-23)43-26-9-12-41(2)13-10-26)17-29(21)40-32-28(4-3-11-35-32)30-18-31(37-20-36-30)38-24-7-8-24/h3-6,11,14-18,20,24,26H,7-10,12-13,19H2,1-2H3,(H,35,40)(H,39,42)(H,36,37,38)
InChIKeyBPCXGZGJAIZKBM-UHFFFAOYSA-N
XLogP6.36
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide 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 N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide?
The IUPAC name of N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide (CID 71023899) is N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide.
What is the SMILES notation for N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide?
The canonical SMILES for N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide is Cc1ccc(NC(=O)c2cc(CF)cc(OC3CCN(C)CC3)c2)cc1Nc1ncccc1-c1cc(NC2CC2)ncn1.
What is the InChIKey of N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide?
The InChIKey is BPCXGZGJAIZKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O2/c1-21-5-6-25(39-33(42)23-14-22(19-34)15-27(16-23)43-26-9-12-41(2)13-10-26)17-29(21)40-32-28(4-3-11-35-32)30-18-31(37-20-36-30)38-24-7-8-24/h3-6,11,14-18,20,24,26H,7-10,12-13,19H2,1-2H3,(H,35,40)(H,39,42)(H,36,37,38).
What are the key properties of N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide?
N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide has a molecular weight of 581.70 g/mol, XLogP of 6.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[6-(cyclopropylamino)pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(fluoromethyl)-5-(1-methylpiperidin-4-yl)oxybenzamide is sourced from PubChem (CID 71023899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).