[4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one

C71H72ClN9O6 — CID 159244681

About [4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one

[4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one (PubChem CID 159244681) has the molecular formula C71H72ClN9O6 and a molecular weight of 1182.87 g/mol. Its IUPAC name is [4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: [4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one
• PubChem CID: 159244681
• Molecular Formula: C71H72ClN9O6
• Molecular Weight: 1182.87 g/mol
• Exact Mass: 1181.53
• IUPAC Name: [4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one
• SMILES: CC(C)(C)c1ccc(C(=O)CCc2ccc(-c3ncnc4[nH]c(-c5ccc(C(=O)N6CCOCC6)cc5)cc34)cc2)cc1.CC(C)(C)c1ccc(C(=O)Cl)cc1.NCc1ccc(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)cc1
• InChI: InChI=1S/C36H36N4O3.C24H23N5O2.C11H13ClO/c1-36(2,3)29-15-13-26(14-16-29)32(41)17-6-24-4-7-27(8-5-24)33-30-22-31(39-34(30)38-23-37-33)25-9-11-28(12-10-25)35(42)40-18-20-43-21-19-40;25-14-16-1-3-18(4-2-16)22-20-13-21(28-23(20)27-15-26-22)17-5-7-19(8-6-17)24(30)29-9-11-31-12-10-29;1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-5,7-16,22-23H,6,17-21H2,1-3H3,(H,37,38,39);1-8,13,15H,9-12,14,25H2,(H,26,27,28);4-7H,1-3H3
• InChIKey: KUNMPIFDIBTWST-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 202.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.87
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one?

The IUPAC name of [4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one (CID 159244681) is [4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one.

What is the SMILES notation for [4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one?

The canonical SMILES for [4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one is CC(C)(C)c1ccc(C(=O)CCc2ccc(-c3ncnc4[nH]c(-c5ccc(C(=O)N6CCOCC6)cc5)cc34)cc2)cc1.CC(C)(C)c1ccc(C(=O)Cl)cc1.NCc1ccc(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)cc1.

What is the InChIKey of [4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one?

The InChIKey is KUNMPIFDIBTWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O3.C24H23N5O2.C11H13ClO/c1-36(2,3)29-15-13-26(14-16-29)32(41)17-6-24-4-7-27(8-5-24)33-30-22-31(39-34(30)38-23-37-33)25-9-11-28(12-10-25)35(42)40-18-20-43-21-19-40;25-14-16-1-3-18(4-2-16)22-20-13-21(28-23(20)27-15-26-22)17-5-7-19(8-6-17)24(30)29-9-11-31-12-10-29;1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-5,7-16,22-23H,6,17-21H2,1-3H3,(H,37,38,39);1-8,13,15H,9-12,14,25H2,(H,26,27,28);4-7H,1-3H3.

What are the key properties of [4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one?

[4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one has a molecular weight of 1182.87 g/mol, XLogP of 13.46, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone;4-tert-butylbenzoyl chloride;1-(4-tert-butylphenyl)-3-[4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one is sourced from PubChem (CID 159244681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).