N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide

C54H70ClN11O7 — CID 171081844

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171081844) has the molecular formula C54H70ClN11O7 and a molecular weight of 1020.68 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 171081844
• Molecular Formula: C54H70ClN11O7
• Molecular Weight: 1020.68 g/mol
• Exact Mass: 1019.51
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCCOCCOC4CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C54H70ClN11O7/c1-8-42-48(69)64(6)43-33-58-51(62-45(43)66(42)37-14-10-11-15-37)61-41-19-17-34(28-44(41)70-7)46(67)57-22-12-9-13-25-71-26-27-72-38-20-23-65(24-21-38)52-59-31-36(32-60-52)47(68)63-49-53(2,3)50(54(49,4)5)73-39-18-16-35(30-56)40(55)29-39/h16-19,28-29,31-33,37-38,42,49-50H,8-15,20-27H2,1-7H3,(H,57,67)(H,63,68)(H,58,61,62)/t42-,49?,50?/m1/s1
• InChIKey: ARSRPTTUFFBPHR-NUDOEPJOSA-N
• XLogP: 8.26
• TPSA: 209.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.68
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171081844) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCCOCCOC4CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is ARSRPTTUFFBPHR-NUDOEPJOSA-N. The full InChI is InChI=1S/C54H70ClN11O7/c1-8-42-48(69)64(6)43-33-58-51(62-45(43)66(42)37-14-10-11-15-37)61-41-19-17-34(28-44(41)70-7)46(67)57-22-12-9-13-25-71-26-27-72-38-20-23-65(24-21-38)52-59-31-36(32-60-52)47(68)63-49-53(2,3)50(54(49,4)5)73-39-18-16-35(30-56)40(55)29-39/h16-19,28-29,31-33,37-38,42,49-50H,8-15,20-27H2,1-7H3,(H,57,67)(H,63,68)(H,58,61,62)/t42-,49?,50?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 1020.68 g/mol, XLogP of 8.26, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[5-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]pentoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171081844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).