N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide

C29H33N5O4 — CID 69054481

IUPACN-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide
SMILESCOCCOc1cc2c(Nc3ccc(Oc4ccc(C(=O)NCC(C)(C)C)cc4)c(C)c3)ncnc2cn1
InChIInChI=1S/C29H33N5O4/c1-19-14-21(34-27-23-15-26(37-13-12-36-5)30-16-24(23)32-18-33-27)8-11-25(19)38-22-9-6-20(7-10-22)28(35)31-17-29(2,3)4/h6-11,14-16,18H,12-13,17H2,1-5H3,(H,31,35)(H,32,33,34)
InChIKeyHNIPAHJKLRQSJM-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.67
Rot. Bonds10

About N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide

N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide (PubChem CID 69054481) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide
PubChem CID69054481
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC NameN-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide
SMILESCOCCOc1cc2c(Nc3ccc(Oc4ccc(C(=O)NCC(C)(C)C)cc4)c(C)c3)ncnc2cn1
InChIInChI=1S/C29H33N5O4/c1-19-14-21(34-27-23-15-26(37-13-12-36-5)30-16-24(23)32-18-33-27)8-11-25(19)38-22-9-6-20(7-10-22)28(35)31-17-29(2,3)4/h6-11,14-16,18H,12-13,17H2,1-5H3,(H,31,35)(H,32,33,34)
InChIKeyHNIPAHJKLRQSJM-UHFFFAOYSA-N
XLogP5.67
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide
CID 169133221
N-[4-(1,3-benzoxazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine
CID 58139893
N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-(2-methoxyethoxy)quinazolin-4-amine;hydrochloride
CID 66937017
4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]butan-2-one
CID 58139894
N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide
CID 69052687
2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide
CID 69461106
3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid
CID 69051988
2-methoxy-N-[(E)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]acetamide
CID 102251503
3,5-dihydroxy-N-(2-methoxyethyl)-6-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]oxyhexanamide
CID 11577688
2-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]oxyethyl acetate
CID 16752578
1-methoxycyclopropane-1-carboxylic acid;N-[3-[7-(2-methoxyethoxy)-4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynyl]acetamide;3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-ynamide
CID 87933467

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide?
The IUPAC name of N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide (CID 69054481) is N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide is COCCOc1cc2c(Nc3ccc(Oc4ccc(C(=O)NCC(C)(C)C)cc4)c(C)c3)ncnc2cn1.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide?
The InChIKey is HNIPAHJKLRQSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-19-14-21(34-27-23-15-26(37-13-12-36-5)30-16-24(23)32-18-33-27)8-11-25(19)38-22-9-6-20(7-10-22)28(35)31-17-29(2,3)4/h6-11,14-16,18H,12-13,17H2,1-5H3,(H,31,35)(H,32,33,34).
What are the key properties of N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide?
N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide has a molecular weight of 515.61 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-[4-[[6-(2-methoxyethoxy)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]benzamide is sourced from PubChem (CID 69054481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).