4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide

C34H35N7O3 — CID 90656066

IUPAC4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide
SMILESCc1ccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3[nH]cnc3n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H35N7O3/c1-21-5-6-24(19-27(21)38-32(42)22-7-11-25(12-8-22)34(2,3)4)29-39-30-28(35-20-36-30)31(40-29)37-26-13-9-23(10-14-26)33(43)41-15-17-44-18-16-41/h5-14,19-20H,15-18H2,1-4H3,(H,38,42)(H2,35,36,37,39,40)
InChIKeyNYOKXFMBNLZDJV-UHFFFAOYSA-N
MW589.70 g/mol
LogP6.09
Rot. Bonds6

About 4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide (PubChem CID 90656066) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide
PubChem CID90656066
Molecular FormulaC34H35N7O3
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC Name4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide
SMILESCc1ccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3[nH]cnc3n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H35N7O3/c1-21-5-6-24(19-27(21)38-32(42)22-7-11-25(12-8-22)34(2,3)4)29-39-30-28(35-20-36-30)31(40-29)37-26-13-9-23(10-14-26)33(43)41-15-17-44-18-16-41/h5-14,19-20H,15-18H2,1-4H3,(H,38,42)(H2,35,36,37,39,40)
InChIKeyNYOKXFMBNLZDJV-UHFFFAOYSA-N
XLogP6.09
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Pki-402
CID 44187953
4-Tert-Butyl-N-[2-Methyl-3-(6-{[4-(Morpholin-4-Ylcarbonyl)phenyl]amino}-7h-Purin-2-Yl)phenyl]benzamide
CID 53356518
N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 72201774
4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
CID 121249908
N-[4-methyl-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-4-morpholin-4-ylbenzamide
CID 24788668
N-[2-(dimethylamino)ethyl]-4-({[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoyl}amino)benzamide
CID 44187952
N-ethyl-4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]benzamide
CID 44188322
N-[2-(Dimethylamino)ethyl]-4-({[4-(7-ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl}amino)benzamide
CID 44600010
1-[4-(7-Ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazin-1-ylcarbonyl)phenyl]urea
CID 44600166
4-(3-(4-(3-ethyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)ureido)benzamide
CID 44819201
4-({[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoyl}amino)-N,N-dimethylbenzamide
CID 44819203

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide (CID 90656066) is 4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide is Cc1ccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3[nH]cnc3n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide?
The InChIKey is NYOKXFMBNLZDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-21-5-6-24(19-27(21)38-32(42)22-7-11-25(12-8-22)34(2,3)4)29-39-30-28(35-20-36-30)31(40-29)37-26-13-9-23(10-14-26)33(43)41-15-17-44-18-16-41/h5-14,19-20H,15-18H2,1-4H3,(H,38,42)(H2,35,36,37,39,40).
What are the key properties of 4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide has a molecular weight of 589.70 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-5-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide is sourced from PubChem (CID 90656066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).