2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide

C47H50N14O4 — CID 168977292

IUPAC2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide
SMILESCNC(=O)c1nc(-c2cc3cn(C)nc3cc2OCNC(=O)c2nc(-c3cc4cn(C)nc4cc3O)nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc23)nc2ccc(N3CCN[C@@H](C)C3)cc12
InChIInChI=1S/C47H50N14O4/c1-25-19-60(12-11-49-25)30-7-9-36-32(15-30)42(46(63)48-4)54-45(53-36)35-14-29-23-59(6)57-39(29)18-41(35)65-24-50-47(64)43-33-16-31(61-20-26(2)51-27(3)21-61)8-10-37(33)52-44(55-43)34-13-28-22-58(5)56-38(28)17-40(34)62/h7-10,13-18,22-23,25-27,49,51,62H,11-12,19-21,24H2,1-6H3,(H,48,63)(H,50,64)/t25-,26-,27+/m0/s1
InChIKeyLQVVFXBNNKKSJR-GMQQYTKMSA-N
MW875.01 g/mol
LogP4.50
Rot. Bonds9

About 2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide

2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide (PubChem CID 168977292) has the molecular formula C47H50N14O4 and a molecular weight of 875.01 g/mol. Its IUPAC name is 2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide.

Molecular Properties

Compound Name2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide
PubChem CID168977292
Molecular FormulaC47H50N14O4
Molecular Weight875.01 g/mol
Exact Mass874.41
IUPAC Name2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide
SMILESCNC(=O)c1nc(-c2cc3cn(C)nc3cc2OCNC(=O)c2nc(-c3cc4cn(C)nc4cc3O)nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc23)nc2ccc(N3CCN[C@@H](C)C3)cc12
InChIInChI=1S/C47H50N14O4/c1-25-19-60(12-11-49-25)30-7-9-36-32(15-30)42(46(63)48-4)54-45(53-36)35-14-29-23-59(6)57-39(29)18-41(35)65-24-50-47(64)43-33-16-31(61-20-26(2)51-27(3)21-61)8-10-37(33)52-44(55-43)34-13-28-22-58(5)56-38(28)17-40(34)62/h7-10,13-18,22-23,25-27,49,51,62H,11-12,19-21,24H2,1-6H3,(H,48,63)(H,50,64)/t25-,26-,27+/m0/s1
InChIKeyLQVVFXBNNKKSJR-GMQQYTKMSA-N
XLogP4.50
TPSA205.40 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.01
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide?
The IUPAC name of 2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide (CID 168977292) is 2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide.
What is the SMILES notation for 2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide?
The canonical SMILES for 2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide is CNC(=O)c1nc(-c2cc3cn(C)nc3cc2OCNC(=O)c2nc(-c3cc4cn(C)nc4cc3O)nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc23)nc2ccc(N3CCN[C@@H](C)C3)cc12.
What is the InChIKey of 2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide?
The InChIKey is LQVVFXBNNKKSJR-GMQQYTKMSA-N. The full InChI is InChI=1S/C47H50N14O4/c1-25-19-60(12-11-49-25)30-7-9-36-32(15-30)42(46(63)48-4)54-45(53-36)35-14-29-23-59(6)57-39(29)18-41(35)65-24-50-47(64)43-33-16-31(61-20-26(2)51-27(3)21-61)8-10-37(33)52-44(55-43)34-13-28-22-58(5)56-38(28)17-40(34)62/h7-10,13-18,22-23,25-27,49,51,62H,11-12,19-21,24H2,1-6H3,(H,48,63)(H,50,64)/t25-,26-,27+/m0/s1.
What are the key properties of 2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide?
2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide has a molecular weight of 875.01 g/mol, XLogP of 4.50, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(6-hydroxy-2-methylindazol-5-yl)quinazoline-4-carbonyl]amino]methoxy]-2-methylindazol-5-yl]-N-methyl-6-[(3S)-3-methylpiperazin-1-yl]quinazoline-4-carboxamide is sourced from PubChem (CID 168977292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).