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

C54H70ClN11O6 — CID 171081954

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCCCCOC4CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C54H70ClN11O6/c1-8-42-48(69)64(6)43-33-58-51(62-45(43)66(42)37-16-12-13-17-37)61-41-21-19-34(28-44(41)70-7)46(67)57-24-14-10-9-11-15-27-71-38-22-25-65(26-23-38)52-59-31-36(32-60-52)47(68)63-49-53(2,3)50(54(49,4)5)72-39-20-18-35(30-56)40(55)29-39/h18-21,28-29,31-33,37-38,42,49-50H,8-17,22-27H2,1-7H3,(H,57,67)(H,63,68)(H,58,61,62)/t42-,49?,50?/m1/s1
InChIKeyXYCTUIGZRHMNBC-NUDOEPJOSA-N
MW1004.68 g/mol
LogP9.03
Rot. Bonds20

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171081954) has the molecular formula C54H70ClN11O6 and a molecular weight of 1004.68 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID171081954
Molecular FormulaC54H70ClN11O6
Molecular Weight1004.68 g/mol
Exact Mass1003.52
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]piperidin-1-yl]pyrimidine-5-carboxamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCCCCOC4CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C54H70ClN11O6/c1-8-42-48(69)64(6)43-33-58-51(62-45(43)66(42)37-16-12-13-17-37)61-41-21-19-34(28-44(41)70-7)46(67)57-24-14-10-9-11-15-27-71-38-22-25-65(26-23-38)52-59-31-36(32-60-52)47(68)63-49-53(2,3)50(54(49,4)5)72-39-20-18-35(30-56)40(55)29-39/h18-21,28-29,31-33,37-38,42,49-50H,8-17,22-27H2,1-7H3,(H,57,67)(H,63,68)(H,58,61,62)/t42-,49?,50?/m1/s1
InChIKeyXYCTUIGZRHMNBC-NUDOEPJOSA-N
XLogP9.03
TPSA200.06 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.68
LogP ≤ 59.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171081954) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]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-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]piperidin-1-yl]pyrimidine-5-carboxamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCCCCCOC4CCN(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-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is XYCTUIGZRHMNBC-NUDOEPJOSA-N. The full InChI is InChI=1S/C54H70ClN11O6/c1-8-42-48(69)64(6)43-33-58-51(62-45(43)66(42)37-16-12-13-17-37)61-41-21-19-34(28-44(41)70-7)46(67)57-24-14-10-9-11-15-27-71-38-22-25-65(26-23-38)52-59-31-36(32-60-52)47(68)63-49-53(2,3)50(54(49,4)5)72-39-20-18-35(30-56)40(55)29-39/h18-21,28-29,31-33,37-38,42,49-50H,8-17,22-27H2,1-7H3,(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-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 1004.68 g/mol, XLogP of 9.03, 20 rotatable bonds, 3 hydrogen bond donors, and 14 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-[7-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]heptoxy]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171081954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).