3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide

C32H33Cl2N9O4 — CID 90040603

About 3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide

3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 90040603) has the molecular formula C32H33Cl2N9O4 and a molecular weight of 678.58 g/mol. Its IUPAC name is 3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 90040603
• Molecular Formula: C32H33Cl2N9O4
• Molecular Weight: 678.58 g/mol
• Exact Mass: 677.20
• IUPAC Name: 3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: C#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)[nH]n4)c(Cl)c3Cl)n2)cc(C(=O)NCCN2CCOCC2)c1
• InChI: InChI=1S/C32H33Cl2N9O4/c1-4-20-15-21(30(44)35-9-10-43-11-13-46-14-12-43)17-22(16-20)37-31-36-8-7-27(40-31)47-25-6-5-23(28(33)29(25)34)38-32(45)39-26-18-24(19(2)3)41-42-26/h1,5-8,15-19H,9-14H2,2-3H3,(H,35,44)(H,36,37,40)(H3,38,39,41,42,45)
• InChIKey: XLMLDVCWFUNCSL-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 158.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.58
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide (CID 90040603) is 3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide is C#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)[nH]n4)c(Cl)c3Cl)n2)cc(C(=O)NCCN2CCOCC2)c1.

What is the InChIKey of 3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is XLMLDVCWFUNCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N9O4/c1-4-20-15-21(30(44)35-9-10-43-11-13-46-14-12-43)17-22(16-20)37-31-36-8-7-27(40-31)47-25-6-5-23(28(33)29(25)34)38-32(45)39-26-18-24(19(2)3)41-42-26/h1,5-8,15-19H,9-14H2,2-3H3,(H,35,44)(H,36,37,40)(H3,38,39,41,42,45).

What are the key properties of 3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide?

3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 678.58 g/mol, XLogP of 5.85, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2,3-dichloro-4-[(5-propan-2-yl-1H-pyrazol-3-yl)carbamoylamino]phenoxy]pyrimidin-2-yl]amino]-5-ethynyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 90040603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).