N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide

C51H62ClN11O5 — CID 171081691

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide (PubChem CID 171081691) has the molecular formula C51H62ClN11O5 and a molecular weight of 944.58 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide
• PubChem CID: 171081691
• Molecular Formula: C51H62ClN11O5
• Molecular Weight: 944.58 g/mol
• Exact Mass: 943.46
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N(C)C4CC5(CCN(c6ncc(C(=O)NC7C(C)(C)C(Oc8ccc(C#N)c(Cl)c8)C7(C)C)cn6)CC5)C4)cc3OC)nc2N1C1CCCC1
• InChI: InChI=1S/C51H62ClN11O5/c1-9-38-44(66)61(7)39-29-54-47(58-41(39)63(38)33-12-10-11-13-33)57-37-17-15-30(22-40(37)67-8)43(65)60(6)34-24-51(25-34)18-20-62(21-19-51)48-55-27-32(28-56-48)42(64)59-45-49(2,3)46(50(45,4)5)68-35-16-14-31(26-53)36(52)23-35/h14-17,22-23,27-29,33-34,38,45-46H,9-13,18-21,24-25H2,1-8H3,(H,59,64)(H,54,57,58)/t38-,45?,46?/m1/s1
• InChIKey: XAHKYVBZFGCFRN-YBTFMXMNSA-N
• XLogP: 8.18
• TPSA: 182.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.58
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide (CID 171081691) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N(C)C4CC5(CCN(c6ncc(C(=O)NC7C(C)(C)C(Oc8ccc(C#N)c(Cl)c8)C7(C)C)cn6)CC5)C4)cc3OC)nc2N1C1CCCC1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

The InChIKey is XAHKYVBZFGCFRN-YBTFMXMNSA-N. The full InChI is InChI=1S/C51H62ClN11O5/c1-9-38-44(66)61(7)39-29-54-47(58-41(39)63(38)33-12-10-11-13-33)57-37-17-15-30(22-40(37)67-8)43(65)60(6)34-24-51(25-34)18-20-62(21-19-51)48-55-27-32(28-56-48)42(64)59-45-49(2,3)46(50(45,4)5)68-35-16-14-31(26-53)36(52)23-35/h14-17,22-23,27-29,33-34,38,45-46H,9-13,18-21,24-25H2,1-8H3,(H,59,64)(H,54,57,58)/t38-,45?,46?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide has a molecular weight of 944.58 g/mol, XLogP of 8.18, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]-methylamino]-7-azaspiro[3.5]nonan-7-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171081691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).