N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine

C55H64N14O3 — CID 172869554

IUPACN-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
SMILESCC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1.CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIInChI=1S/C35H43N7O2.C20H21N7O/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42;1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39);3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyWUKMHXKPZCEASL-UHFFFAOYSA-N
MW969.21 g/mol
LogP8.69
Rot. Bonds14

About N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine

N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine (PubChem CID 172869554) has the molecular formula C55H64N14O3 and a molecular weight of 969.21 g/mol. Its IUPAC name is N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine.

Molecular Properties

Compound NameN-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
PubChem CID172869554
Molecular FormulaC55H64N14O3
Molecular Weight969.21 g/mol
Exact Mass968.53
IUPAC NameN-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
SMILESCC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1.CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIInChI=1S/C35H43N7O2.C20H21N7O/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42;1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39);3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyWUKMHXKPZCEASL-UHFFFAOYSA-N
XLogP8.69
TPSA177.59 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.21
LogP ≤ 58.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine with MolForge

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Related Compounds

US10772893, Example 149
CID 118869099
N-(2-{2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl}phenyl)acetamide
CID 118869103
US10772893, Example 114
CID 118869165
US10772893, Example 154
CID 118869186
(3R)-3-methyl-4-[4-(1-propan-2-ylpyrazol-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 118869233
1-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]pyrrolidin-2-one
CID 118869267
US10772893, Example 157
CID 118869300
(3R)-4-[4-(5,6-dimethyl-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine
CID 118869392
(3R)-3-methyl-4-[4-(1-methylpyrazol-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 118869477
2-(morpholin-4-yl)-8-(1H-pyrazol-5-yl)-4-(quinolin-6-yl)-1,7-naphthyridine
CID 118869488
(3R)-4-[4-(1-ethylpyrazol-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine
CID 118869586
US10772893, Example 113
CID 118869602

Frequently Asked Questions

What is the IUPAC name of N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
The IUPAC name of N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine (CID 172869554) is N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine.
What is the SMILES notation for N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
The canonical SMILES for N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine is CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1.CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1.
What is the InChIKey of N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
The InChIKey is WUKMHXKPZCEASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O2.C20H21N7O/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42;1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39);3-8,11,13H,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine?
N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine has a molecular weight of 969.21 g/mol, XLogP of 8.69, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;3-methyl-4-[4-(2-methylpyrazol-3-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine is sourced from PubChem (CID 172869554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).