N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide

C30H34N6O6S — CID 22732258

IUPACN-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESCOc1cc2c(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)ncnc2cc1OCCCS(C)(=O)=O
InChIInChI=1S/C30H34N6O6S/c1-20-5-6-22(34-30(37)21-7-8-31-28(15-21)36-9-12-41-13-10-36)16-24(20)35-29-23-17-26(40-2)27(18-25(23)32-19-33-29)42-11-4-14-43(3,38)39/h5-8,15-19H,4,9-14H2,1-3H3,(H,34,37)(H,32,33,35)
InChIKeyDRQHJDIEQXZZKU-UHFFFAOYSA-N
MW606.71 g/mol
LogP3.99
Rot. Bonds11

About N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide

N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide (PubChem CID 22732258) has the molecular formula C30H34N6O6S and a molecular weight of 606.71 g/mol. Its IUPAC name is N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
PubChem CID22732258
Molecular FormulaC30H34N6O6S
Molecular Weight606.71 g/mol
Exact Mass606.23
IUPAC NameN-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
SMILESCOc1cc2c(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)ncnc2cc1OCCCS(C)(=O)=O
InChIInChI=1S/C30H34N6O6S/c1-20-5-6-22(34-30(37)21-7-8-31-28(15-21)36-9-12-41-13-10-36)16-24(20)35-29-23-17-26(40-2)27(18-25(23)32-19-33-29)42-11-4-14-43(3,38)39/h5-8,15-19H,4,9-14H2,1-3H3,(H,34,37)(H,32,33,35)
InChIKeyDRQHJDIEQXZZKU-UHFFFAOYSA-N
XLogP3.99
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 46873217
3-methoxy-N-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]benzamide
CID 66550689
N-(2-aminophenyl)-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzamide
CID 71471023
N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide
CID 23627606
N-benzyl-5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 142823381
N-[3-[[2-amino-5-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 22238157
3-chloro-4-fluoro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
CID 23646074
methyl 5-[[7-methoxy-4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]quinazolin-6-yl]amino]-5-oxopentanoate
CID 164897057
7-methoxy-N-(3-methyl-4-phosphanylphenyl)-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 170088513
6-methoxy-N-(2-methoxyphenyl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330171
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
(Z)-but-2-ene;ethane;N-[3-[(5-hydroxycyclohexa-1,5-diene-1-carbonyl)amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 142921184

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The IUPAC name of N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide (CID 22732258) is N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The canonical SMILES for N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide is COc1cc2c(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)ncnc2cc1OCCCS(C)(=O)=O.
What is the InChIKey of N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
The InChIKey is DRQHJDIEQXZZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O6S/c1-20-5-6-22(34-30(37)21-7-8-31-28(15-21)36-9-12-41-13-10-36)16-24(20)35-29-23-17-26(40-2)27(18-25(23)32-19-33-29)42-11-4-14-43(3,38)39/h5-8,15-19H,4,9-14H2,1-3H3,(H,34,37)(H,32,33,35).
What are the key properties of N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide?
N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide has a molecular weight of 606.71 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 22732258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).