6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide

C31H33N5O3 — CID 145351756

IUPAC6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide
SMILESCNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4C)c3)ccc12
InChIInChI=1S/C31H33N5O3/c1-19-14-23(36-17-20(2)34-21(3)18-36)8-10-26(19)31(38)35-29-16-25(12-13-33-29)39-24-9-11-27-22(15-24)6-5-7-28(27)30(37)32-4/h5-16,20-21,34H,17-18H2,1-4H3,(H,32,37)(H,33,35,38)/t20-,21+
InChIKeyCIBPYHWVDIJQCQ-OYRHEFFESA-N
MW523.64 g/mol
LogP5.13
Rot. Bonds6

About 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide

6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide (PubChem CID 145351756) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound Name6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide
PubChem CID145351756
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Name6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide
SMILESCNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4C)c3)ccc12
InChIInChI=1S/C31H33N5O3/c1-19-14-23(36-17-20(2)34-21(3)18-36)8-10-26(19)31(38)35-29-16-25(12-13-33-29)39-24-9-11-27-22(15-24)6-5-7-28(27)30(37)32-4/h5-16,20-21,34H,17-18H2,1-4H3,(H,32,37)(H,33,35,38)/t20-,21+
InChIKeyCIBPYHWVDIJQCQ-OYRHEFFESA-N
XLogP5.13
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Risimtinib
CID 145351764
Benzamide,3-(1-amino-1-methylethyl)-N-[(2R)-1,2,3,4-tetrahydro-7-[(5,6,7,8-tetrahydro-7-oxo-1,8-naphthyridin-4-yl)oxy]-2-naphthalenyl]-5-(trifluoromethyl)-
CID 50992247
N-methyl-6-[[2-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4-pyridinyl]oxy]naphthalene-1-carboxamide
CID 145351804
(2s)-N-[3-(2-Aminopropan-2-Yl)-5-(Trifluoromethyl)phenyl]-7-[(7-Oxo-5,6,7,8-Tetrahydro-1,8-Naphthyridin-4-Yl)oxy]-1,2,3,4-Tetrahydronaphthalene-2-Carboxamide
CID 50937465
6-((6-acetamidopyrimidin-4-yl)oxy)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-1-naphthamide
CID 67406169
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 71456409
N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide
CID 71458258
(3-Methoxynaphthalen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 9325257
3-methoxy-N-(4-methyl-2-pyridyl)-2-naphthamide
CID 16391032
3-ethoxy-N-pyridin-2-ylnaphthalene-2-carboxamide
CID 5302933
n-Isopropyl-1-[3-(3-ethoxyphenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
CID 10274114
Nvp-baw2881
CID 16004702

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide?
The IUPAC name of 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide (CID 145351756) is 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide.
What is the SMILES notation for 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide?
The canonical SMILES for 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide is CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4C)c3)ccc12.
What is the InChIKey of 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide?
The InChIKey is CIBPYHWVDIJQCQ-OYRHEFFESA-N. The full InChI is InChI=1S/C31H33N5O3/c1-19-14-23(36-17-20(2)34-21(3)18-36)8-10-26(19)31(38)35-29-16-25(12-13-33-29)39-24-9-11-27-22(15-24)6-5-7-28(27)30(37)32-4/h5-16,20-21,34H,17-18H2,1-4H3,(H,32,37)(H,33,35,38)/t20-,21+.
What are the key properties of 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide?
6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methylbenzoyl]amino]-4-pyridinyl]oxy]-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 145351756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).